########## Name: 17#27.40 ########## PB/SA Score: -51.215946 ########## vdw: -32.541210 ########## pb: -1.067552 ########## sa: -17.607185 ########## viewdock state: V @MOLECULE 17#27.40 32 33 1 0 0 SMALL AMBER99 @ATOM 1 C1 27.7404 32.1311 48.7726 C.ar 1 <0>1 -0.2184 2 C2 28.7109 31.1298 48.8074 C.ar 1 <0>1 -0.1053 3 C3 27.2269 32.5625 47.5496 C.ar 1 <0>1 -0.0996 4 C4 31.1332 28.9478 43.4030 C.ar 1 <0>1 -0.0118 5 C5 29.0006 28.3214 42.4560 C.ar 1 <0>1 -0.0395 6 C6 31.7551 28.6713 42.1857 C.ar 1 <0>1 -0.2481 7 C7 29.6226 28.0450 41.2384 C.ar 1 <0>1 -0.2329 8 C8 29.1680 30.5600 47.6192 C.ar 1 <0>1 -0.1840 9 C9 27.6841 31.9927 46.3614 C.ar 1 <0>1 -0.2350 10 C10 29.7559 28.7728 43.5383 C.ar 1 <0>1 -0.3900 11 C11 30.9999 28.2199 41.1032 C.ar 1 <0>1 0.0098 12 C12 28.6546 30.9915 46.3960 C.ar 1 <0>1 0.1330 13 C13 29.1067 29.0613 44.8074 C.2 1 <0>1 0.6409 14 C14 31.6660 27.9228 39.8022 C.3 1 <0>1 0.5660 15 N1 29.1193 30.4120 45.1885 N.am 1 <0>1 -0.4161 16 O1 28.6144 28.1644 45.5058 O.2 1 <0>1 -0.6902 17 O2 29.7135 29.3697 38.4972 O.2 1 <0>1 -0.8162 18 O3 32.2443 29.6774 37.8678 O.3 1 <0>1 -0.8171 19 O4 31.0813 27.5202 37.2293 O.3 1 <0>1 -0.8130 20 F1 32.9675 28.3062 39.7359 F 1 <0>1 -0.1976 21 F2 31.6290 26.6174 39.4289 F 1 <0>1 -0.2030 22 P1 31.0454 28.6983 38.3363 P.3 1 <0>1 1.0282 23 H1 27.3865 32.5722 49.6927 H 1 <0>1 0.1048 24 H3 26.4754 33.3376 47.5227 H 1 <0>1 0.1044 25 H9 27.2866 32.3267 45.4144 H 1 <0>1 0.1199 26 HN1 29.5105 31.0549 44.5148 H 1 <0>1 0.3080 27 H5 27.9343 28.1859 42.5607 H 1 <0>1 0.0753 28 H7 29.0379 27.6954 40.4004 H 1 <0>1 0.1150 29 H6 32.8215 28.8069 42.0811 H 1 <0>1 0.1161 30 H4 31.7180 29.2974 44.2411 H 1 <0>1 0.1084 31 H8 29.9195 29.7849 47.6460 H 1 <0>1 0.1793 32 H2 29.1084 30.7957 49.7543 H 1 <0>1 0.1088 @BOND 1 23 1 1 2 1 3 ar 3 24 3 1 4 3 9 ar 5 25 9 1 6 9 12 ar 7 12 15 1 8 26 15 1 9 13 15 2 10 13 16 2 11 10 13 1 12 5 10 ar 13 27 5 1 14 5 7 ar 15 28 7 1 16 7 11 ar 17 11 14 1 18 14 22 1 19 19 22 1 20 17 22 1 21 18 22 1 22 14 21 1 23 14 20 1 24 6 11 ar 25 29 6 1 26 4 6 ar 27 30 4 1 28 4 10 ar 29 8 12 ar 30 31 8 1 31 2 8 ar 32 32 2 1 33 1 2 ar @SUBSTRUCTURE 1 <0>1 1 TEMP 0 **** **** 0 ROOT ########## Name: 37#40.57 ########## PB/SA Score: -58.012276 ########## vdw: -38.504639 ########## pb: 2.345688 ########## sa: -21.853327 ########## viewdock state: V @MOLECULE 37#40.57 38 39 1 0 0 SMALL AMBER99 @ATOM 1 C1 31.0635 29.0364 43.4290 C.ar 1 <0>1 -0.0179 2 C2 28.9498 28.4652 42.4079 C.ar 1 <0>1 -0.0455 3 C3 31.7179 28.7617 42.2281 C.ar 1 <0>1 -0.2282 4 C4 29.6040 28.1906 41.2071 C.ar 1 <0>1 -0.2150 5 C5 28.4256 30.6481 47.5490 C.ar 1 <0>1 -0.1342 6 C6 27.6006 32.2731 45.9629 C.ar 1 <0>1 -0.2026 7 C7 29.6795 28.8880 43.5190 C.ar 1 <0>1 -0.3835 8 C8 30.9882 28.3389 41.1171 C.ar 1 <0>1 -0.0185 9 C9 27.7114 31.2796 48.5673 C.ar 1 <0>1 -0.1020 10 C10 26.8863 32.9044 46.9810 C.ar 1 <0>1 -0.0888 11 C11 28.3702 31.1449 46.2468 C.ar 1 <0>1 0.1537 12 C12 26.9417 32.4078 48.2834 C.ar 1 <0>1 -0.0398 13 C13 28.9966 29.1746 44.7707 C.2 1 <0>1 0.6289 14 C14 27.8048 30.7071 49.9452 C.3 1 <0>1 0.6869 15 C15 26.0760 34.1087 46.6233 C.3 1 <0>1 0.6862 16 C16 31.6886 28.0439 39.8338 C.3 1 <0>1 0.6123 17 N1 29.0962 30.5032 45.2120 N.am 1 <0>1 -0.3931 18 O1 28.4046 28.2916 45.4065 O.2 1 <0>1 -0.6871 19 O2 29.6923 29.3817 38.4801 O.2 1 <0>1 -0.8145 20 O3 32.2055 29.6739 37.7770 O.3 1 <0>1 -0.8103 21 O4 31.0548 27.4674 37.3060 O.3 1 <0>1 -0.8116 22 F1 26.6466 30.1253 50.3722 F 1 <0>1 -0.2339 23 F2 28.7592 29.7395 50.0678 F 1 <0>1 -0.2418 24 F3 28.1116 31.6493 50.8817 F 1 <0>1 -0.2412 25 F4 26.4255 35.2270 47.3227 F 1 <0>1 -0.2465 26 F5 26.1774 34.4607 45.3089 F 1 <0>1 -0.2385 27 F6 24.7443 33.9291 46.8557 F 1 <0>1 -0.2387 28 F7 32.9588 28.5207 39.7635 F 1 <0>1 -0.1934 29 F8 31.7531 26.7263 39.5105 F 1 <0>1 -0.1867 30 P1 31.0283 28.7151 38.3344 P.3 1 <0>1 1.0187 31 Br1 25.9659 33.2689 49.6733 Br 1 <0>1 -0.0869 32 H1 31.6286 29.3639 44.2891 H 1 <0>1 0.1136 33 HN1 29.7733 31.0767 44.7295 H 1 <0>1 0.3156 34 H6 27.5577 32.6577 44.9546 H 1 <0>1 0.1532 35 H5 29.0215 29.7747 47.7689 H 1 <0>1 0.2158 36 H2 27.8782 28.3506 42.4775 H 1 <0>1 0.0758 37 H4 29.0390 27.8631 40.3469 H 1 <0>1 0.1170 38 H3 32.7895 28.8765 42.1585 H 1 <0>1 0.1224 @BOND 1 32 1 1 2 1 7 ar 3 7 13 1 4 13 18 2 5 13 17 2 6 33 17 1 7 11 17 1 8 6 11 ar 9 34 6 1 10 6 10 ar 11 10 15 1 12 15 27 1 13 15 26 1 14 15 25 1 15 10 12 ar 16 12 31 1 17 9 12 ar 18 9 14 1 19 14 24 1 20 14 23 1 21 14 22 1 22 5 9 ar 23 35 5 1 24 5 11 ar 25 2 7 ar 26 36 2 1 27 2 4 ar 28 37 4 1 29 4 8 ar 30 8 16 1 31 16 30 1 32 21 30 1 33 20 30 1 34 19 30 1 35 16 29 1 36 16 28 1 37 3 8 ar 38 38 3 1 39 1 3 ar @SUBSTRUCTURE 1 <0>1 1 TEMP 0 **** **** 0 ROOT ########## Name: 38#51.79 ########## PB/SA Score: -52.892956 ########## vdw: -32.747887 ########## pb: -1.975818 ########## sa: -18.169249 ########## viewdock state: V @MOLECULE 38#51.79 35 36 1 0 0 SMALL AMBER99 @ATOM 1 C1 27.5657 32.5289 47.9751 C.ar 1 <0>1 -0.2105 2 C2 27.9365 31.4114 48.7229 C.ar 1 <0>1 -0.1076 3 C3 27.7750 32.5459 46.5960 C.ar 1 <0>1 -0.1075 4 C4 30.4088 29.3727 43.3892 C.ar 1 <0>1 -0.0338 5 C5 29.1433 27.3901 42.8371 C.ar 1 <0>1 -0.0159 6 C6 31.1248 29.2471 42.1989 C.ar 1 <0>1 -0.2399 7 C7 29.8594 27.2646 41.6466 C.ar 1 <0>1 -0.2492 8 C8 28.5168 30.3110 48.0920 C.ar 1 <0>1 -0.1615 9 C9 28.3552 31.4455 45.9651 C.ar 1 <0>1 -0.2193 10 C10 29.4180 28.4442 43.7084 C.ar 1 <0>1 -0.3862 11 C11 30.8503 28.1931 41.3275 C.ar 1 <0>1 0.0051 12 C12 28.7261 30.3281 46.7129 C.ar 1 <0>1 0.1260 13 C13 28.6707 28.5747 44.9492 C.2 1 <0>1 0.6387 14 C14 30.6157 28.6600 46.5398 C.3 1 <0>1 0.0779 15 C15 31.6174 28.0587 40.0556 C.3 1 <0>1 0.5690 16 N1 29.3290 29.1841 46.0573 N.am 1 <0>1 -0.3278 17 O1 27.5098 28.1497 45.0269 O.2 1 <0>1 -0.6669 18 O2 29.5798 29.3762 38.7441 O.2 1 <0>1 -0.8142 19 O3 32.0702 29.6586 37.9604 O.3 1 <0>1 -0.8148 20 O4 30.9070 27.4453 37.5571 O.3 1 <0>1 -0.8168 21 F1 32.8123 28.7050 40.0481 F 1 <0>1 -0.1957 22 F2 31.8690 26.7792 39.6753 F 1 <0>1 -0.2016 23 P1 30.9112 28.7078 38.5674 P.3 1 <0>1 1.0281 24 H1 27.1166 33.3809 48.4636 H 1 <0>1 0.1056 25 H3 27.4879 33.4111 46.0170 H 1 <0>1 0.1035 26 H9 28.5173 31.4588 44.8974 H 1 <0>1 0.1201 27 H5 28.3761 26.6712 43.0841 H 1 <0>1 0.1039 28 H7 29.6467 26.4485 40.9719 H 1 <0>1 0.1158 29 H6 31.8920 29.9661 41.9519 H 1 <0>1 0.1139 30 H4 30.6214 30.1888 44.0638 H 1 <0>1 0.0907 31 H8 28.8039 29.4459 48.6711 H 1 <0>1 0.1562 32 H2 27.7744 31.3982 49.7906 H 1 <0>1 0.1103 33 H141 30.7904 27.6733 46.1110 H 1 <0>1 0.0885 34 H142 31.4179 29.3338 46.2391 H 1 <0>1 -0.0008 35 H143 30.5926 28.5846 47.6270 H 1 <0>1 0.0168 @BOND 1 24 1 1 2 1 3 ar 3 25 3 1 4 3 9 ar 5 26 9 1 6 9 12 ar 7 12 16 1 8 14 16 1 9 35 14 1 10 34 14 1 11 33 14 1 12 13 16 2 13 13 17 2 14 10 13 1 15 5 10 ar 16 27 5 1 17 5 7 ar 18 28 7 1 19 7 11 ar 20 11 15 1 21 15 23 1 22 20 23 1 23 19 23 1 24 18 23 1 25 15 22 1 26 15 21 1 27 6 11 ar 28 29 6 1 29 4 6 ar 30 30 4 1 31 4 10 ar 32 8 12 ar 33 31 8 1 34 2 8 ar 35 32 2 1 36 1 2 ar @SUBSTRUCTURE 1 <0>1 1 TEMP 0 **** **** 0 ROOT ########## Name: 39#27.47 ########## PB/SA Score: -51.707138 ########## vdw: -32.965397 ########## pb: -1.370477 ########## sa: -17.371265 ########## viewdock state: V @MOLECULE 39#27.47 33 34 1 0 0 SMALL AMBER99 @ATOM 1 C1 27.6880 32.2225 48.6509 C.ar 1 <0>1 -0.2466 2 C2 28.6208 31.1878 48.7210 C.ar 1 <0>1 -0.0796 3 C3 27.2810 32.7117 47.4096 C.ar 1 <0>1 -0.0789 4 C4 31.3524 28.9521 43.4132 C.ar 1 <0>1 -0.0405 5 C5 29.1675 28.5181 42.4778 C.ar 1 <0>1 -0.0384 6 C6 31.9367 28.6728 42.1778 C.ar 1 <0>1 -0.2579 7 C7 29.7519 28.2388 41.2423 C.ar 1 <0>1 -0.2609 8 C8 29.1467 30.6425 47.5498 C.ar 1 <0>1 -0.2401 9 C9 27.8069 32.1663 46.2385 C.ar 1 <0>1 -0.2499 10 C10 29.9677 28.8747 43.5632 C.ar 1 <0>1 -0.3890 11 C11 31.1365 28.3162 41.0924 C.ar 1 <0>1 0.0367 12 C12 28.7399 31.1317 46.3085 C.ar 1 <0>1 0.2292 13 C13 29.3431 29.1742 44.8838 C.3 1 <0>1 0.3254 14 C14 31.7612 28.0174 39.7716 C.3 1 <0>1 0.5015 15 N1 29.2635 30.5892 45.1441 N.pl3 1 <0>1 -0.7643 16 O1 29.6817 29.3399 38.5324 O.2 1 <0>1 -0.8193 17 O2 32.1453 29.6274 37.6700 O.3 1 <0>1 -0.8209 18 O3 30.9708 27.4152 37.2944 O.3 1 <0>1 -0.8157 19 F1 33.0210 28.5035 39.6219 F 1 <0>1 -0.2086 20 F2 31.8169 26.6981 39.4534 F 1 <0>1 -0.2148 21 P1 31.0070 28.6731 38.3098 P.3 1 <0>1 1.0368 22 H1 27.2809 32.6449 49.5577 H 1 <0>1 0.1050 23 H3 26.5588 33.5127 47.3553 H 1 <0>1 0.1031 24 H9 27.4918 32.5449 45.2774 H 1 <0>1 0.1230 25 HN1 29.6090 31.2229 44.4376 H 1 <0>1 0.4374 26 H132 28.3356 28.7585 44.8970 H 1 <0>1 0.0111 27 H133 29.9319 28.7016 45.6700 H 1 <0>1 0.0087 28 H5 28.0955 28.4582 42.5939 H 1 <0>1 0.0753 29 H7 29.1322 27.9627 40.4019 H 1 <0>1 0.1112 30 H6 33.0088 28.7328 42.0618 H 1 <0>1 0.1114 31 H4 31.9720 29.2283 44.2535 H 1 <0>1 0.0746 32 H8 29.8690 29.8414 47.6042 H 1 <0>1 0.1314 33 H2 28.9358 30.8088 49.6821 H 1 <0>1 0.1034 @BOND 1 1 3 ar 2 3 9 ar 3 24 9 1 4 9 12 ar 5 12 15 1 6 25 15 1 7 13 15 1 8 27 13 1 9 26 13 1 10 10 13 1 11 5 10 ar 12 28 5 1 13 5 7 ar 14 29 7 1 15 7 11 ar 16 11 14 1 17 14 21 1 18 18 21 1 19 17 21 1 20 16 21 1 21 14 20 1 22 14 19 1 23 6 11 ar 24 30 6 1 25 4 6 ar 26 31 4 1 27 4 10 ar 28 8 12 ar 29 32 8 1 30 2 8 ar 31 33 2 1 32 1 2 ar 33 23 3 1 34 22 1 1 @SUBSTRUCTURE 1 <0>1 1 TEMP 0 **** **** 0 ROOT ########## Name: 40#13.842 ########## PB/SA Score: -52.178116 ########## vdw: -32.856075 ########## pb: -1.814750 ########## sa: -17.507290 ########## viewdock state: V @MOLECULE 40#13.842 32 33 1 0 0 SMALL AMBER99 @ATOM 1 C1 28.0117 31.7993 48.7668 C.ar 1 <0>1 -0.2134 2 C2 27.8571 32.3456 47.4928 C.ar 1 <0>1 -0.0958 3 C3 28.8208 30.6781 48.9515 C.ar 1 <0>1 -0.1035 4 C4 29.1537 28.3036 42.5020 C.ar 1 <0>1 -0.0309 5 C5 31.3193 28.8966 43.3940 C.ar 1 <0>1 -0.0299 6 C6 29.7319 28.0682 41.2548 C.ar 1 <0>1 -0.2578 7 C7 31.8976 28.6611 42.1466 C.ar 1 <0>1 -0.2598 8 C8 28.5116 31.7708 46.4034 C.ar 1 <0>1 -0.2362 9 C9 29.4753 30.1032 47.8620 C.ar 1 <0>1 -0.1865 10 C10 29.9473 28.7180 43.5717 C.ar 1 <0>1 -0.3708 11 C11 31.1037 28.2469 41.0769 C.ar 1 <0>1 0.0369 12 C12 29.3206 30.6496 46.5879 C.ar 1 <0>1 0.1751 13 C13 29.3292 28.9689 44.9054 C.3 1 <0>1 0.2457 14 C14 31.7219 27.9953 39.7434 C.3 1 <0>1 0.5057 15 O1 29.6437 29.3731 38.5641 O.2 1 <0>1 -0.8197 16 O2 32.1032 29.6713 37.6938 O.3 1 <0>1 -0.8205 17 O3 30.9098 27.4814 37.2534 O.3 1 <0>1 -0.8156 18 O4 29.9634 30.0851 45.5177 O.3 1 <0>1 -0.3306 19 F1 32.9819 28.4843 39.6056 F 1 <0>1 -0.2089 20 F2 31.7738 26.6882 39.3775 F 1 <0>1 -0.2138 21 P1 30.9624 28.7046 38.3098 P.3 1 <0>1 1.0369 22 H1 27.5050 32.2443 49.6103 H 1 <0>1 0.1071 23 H3 28.9405 30.2551 49.9380 H 1 <0>1 0.1096 24 H9 30.1018 29.2352 48.0049 H 1 <0>1 0.1457 25 H132 29.4549 28.0886 45.5358 H 1 <0>1 0.0077 26 H133 28.2667 29.1779 44.7803 H 1 <0>1 0.0079 27 H5 31.9339 29.2174 44.2221 H 1 <0>1 0.0749 28 H7 32.9598 28.7994 42.0089 H 1 <0>1 0.1108 29 H6 29.1172 27.7475 40.4267 H 1 <0>1 0.1111 30 H4 28.0915 28.1652 42.6397 H 1 <0>1 0.0749 31 H8 28.3919 32.1938 45.4168 H 1 <0>1 0.1365 32 H2 27.2308 33.2137 47.3499 H 1 <0>1 0.1076 @BOND 1 22 1 1 2 1 3 ar 3 23 3 1 4 3 9 ar 5 24 9 1 6 9 12 ar 7 12 18 1 8 13 18 1 9 26 13 1 10 25 13 1 11 10 13 1 12 5 10 ar 13 27 5 1 14 5 7 ar 15 28 7 1 16 7 11 ar 17 11 14 1 18 14 21 1 19 17 21 1 20 16 21 1 21 15 21 1 22 14 20 1 23 14 19 1 24 6 11 ar 25 29 6 1 26 4 6 ar 27 30 4 1 28 4 10 ar 29 8 12 ar 30 31 8 1 31 2 8 ar 32 32 2 1 33 1 2 ar @SUBSTRUCTURE 1 <0>1 1 TEMP 0 **** **** 0 ROOT ########## Name: 41#18.22 ########## PB/SA Score: -54.183197 ########## vdw: -34.899223 ########## pb: -0.900553 ########## sa: -18.383419 ########## viewdock state: V @MOLECULE 41#18.22 33 34 1 0 0 SMALL AMBER99 @ATOM 1 C1 27.0161 32.8965 48.2596 C.ar 1 <0>1 -0.1781 2 C2 27.9985 31.9786 48.6308 C.ar 1 <0>1 -0.1126 3 C3 26.8184 33.1999 46.9126 C.ar 1 <0>1 -0.1074 4 C4 32.0778 28.4432 42.3387 C.ar 1 <0>1 -0.2158 5 C5 29.8209 28.4497 41.4765 C.ar 1 <0>1 -0.2269 6 C6 28.7836 31.3643 47.6551 C.ar 1 <0>1 -0.1727 7 C7 27.6034 32.5855 45.9367 C.ar 1 <0>1 -0.1737 8 C8 31.5942 28.7632 43.6073 C.ar 1 <0>1 0.0110 9 C9 29.3372 28.7697 42.7451 C.ar 1 <0>1 0.0232 10 C10 31.1913 28.2864 41.2733 C.ar 1 <0>1 -0.0065 11 C11 28.5858 31.6676 46.3080 C.ar 1 <0>1 0.1982 12 C12 30.2238 28.9265 43.8105 C.ar 1 <0>1 -0.7094 13 C13 31.7081 27.9463 39.9166 C.3 1 <0>1 0.6075 14 N1 29.3946 31.0332 45.3021 N.pl3 1 <0>1 -0.7438 15 O1 29.6001 29.3190 38.7850 O.2 1 <0>1 -0.8122 16 O2 30.6815 29.0633 46.3595 O.2 1 <0>1 -0.6658 17 O3 28.3265 28.6763 45.5826 O.2 1 <0>1 -0.6601 18 O4 32.0463 29.6661 37.8955 O.3 1 <0>1 -0.8103 19 O5 30.8769 27.4696 37.4253 O.3 1 <0>1 -0.8095 20 F1 32.9929 28.3267 39.6917 F 1 <0>1 -0.2015 21 F2 31.6341 26.6292 39.5926 F 1 <0>1 -0.1923 22 P1 30.9246 28.6729 38.5044 P.3 1 <0>1 1.0199 23 S1 29.6177 29.3274 45.3979 S.o2 1 <0>1 1.4592 24 H1 26.4084 33.3722 49.0151 H 1 <0>1 0.1119 25 H3 26.0577 33.9105 46.6251 H 1 <0>1 0.1164 26 H7 27.4505 32.8204 44.8937 H 1 <0>1 0.1292 27 HN1 29.8195 31.5720 44.5611 H 1 <0>1 0.4158 28 H9 28.2762 28.8962 42.9025 H 1 <0>1 0.1009 29 H5 29.1344 28.3284 40.6516 H 1 <0>1 0.1125 30 H4 33.1388 28.3168 42.1814 H 1 <0>1 0.1221 31 H8 32.2807 28.8846 44.4321 H 1 <0>1 0.1034 32 H6 29.5443 30.6536 47.9426 H 1 <0>1 0.1548 33 H2 28.1515 31.7436 49.6739 H 1 <0>1 0.1128 @BOND 1 24 1 1 2 1 3 ar 3 25 3 1 4 3 7 ar 5 26 7 1 6 7 11 ar 7 11 14 1 8 27 14 1 9 14 23 1 10 17 23 1 11 16 23 1 12 12 23 1 13 9 12 ar 14 28 9 1 15 5 9 ar 16 29 5 1 17 5 10 ar 18 10 13 1 19 13 22 1 20 19 22 1 21 18 22 1 22 15 22 1 23 13 21 1 24 13 20 1 25 4 10 ar 26 30 4 1 27 4 8 ar 28 31 8 1 29 8 12 ar 30 6 11 ar 31 32 6 1 32 2 6 ar 33 33 2 1 34 1 2 ar @SUBSTRUCTURE 1 <0>1 1 TEMP 0 **** **** 0 ROOT ########## Name: 42#35.11 ########## PB/SA Score: -57.704475 ########## vdw: -38.178307 ########## pb: 2.299045 ########## sa: -21.825214 ########## viewdock state: V @MOLECULE 42#35.11 40 41 1 0 0 SMALL AMBER99 @ATOM 1 C1 31.7565 28.7295 42.1846 C.ar 1 <0>1 -0.2452 2 C2 29.6547 28.0840 41.1833 C.ar 1 <0>1 -0.2322 3 C3 31.1007 29.0035 43.3848 C.ar 1 <0>1 -0.0357 4 C4 28.9988 28.3580 42.3836 C.ar 1 <0>1 -0.0751 5 C5 26.3266 33.4268 48.5848 C.ar 1 <0>1 -0.1203 6 C6 26.9602 32.5084 46.4420 C.ar 1 <0>1 -0.1755 7 C7 27.2722 31.2074 48.4537 C.ar 1 <0>1 -0.1031 8 C8 31.0335 28.2698 41.0838 C.ar 1 <0>1 0.0133 9 C9 26.4339 33.5544 47.1999 C.ar 1 <0>1 -0.1315 10 C10 26.7459 32.2534 49.2117 C.ar 1 <0>1 -0.1379 11 C11 29.7219 28.8177 43.4843 C.ar 1 <0>1 -0.2759 12 C12 27.3793 31.3349 47.0689 C.ar 1 <0>1 0.1330 13 C13 28.9748 30.3206 45.3821 C.2 1 <0>1 0.5702 14 C14 25.9856 34.8091 46.5299 C.3 1 <0>1 0.6876 15 C15 26.6313 32.1173 50.6925 C.3 1 <0>1 0.6885 16 C16 31.7343 27.9778 39.8004 C.3 1 <0>1 0.5368 17 N1 29.0656 29.0913 44.6845 N.am 1 <0>1 -0.2535 18 N2 27.9131 30.2739 46.2999 N.am 1 <0>1 -0.4199 19 O1 29.7178 31.2806 45.2052 O.2 1 <0>1 -0.6390 20 O2 29.7822 29.3967 38.4647 O.2 1 <0>1 -0.8167 21 O3 32.2881 29.5262 37.6903 O.3 1 <0>1 -0.8174 22 O4 31.0007 27.3795 37.3048 O.3 1 <0>1 -0.8140 23 F1 26.6691 35.0906 45.3811 F 1 <0>1 -0.2460 24 F2 24.6691 34.7943 46.1659 F 1 <0>1 -0.2443 25 F3 26.1338 35.9099 47.3230 F 1 <0>1 -0.2445 26 F4 26.2096 33.2570 51.3161 F 1 <0>1 -0.2512 27 F5 25.7511 31.1498 51.0860 F 1 <0>1 -0.2261 28 F6 27.8185 31.7945 51.2836 F 1 <0>1 -0.2438 29 F7 33.0040 28.4560 39.7306 F 1 <0>1 -0.2016 30 F8 31.8005 26.6607 39.4746 F 1 <0>1 -0.2024 31 P1 31.0735 28.6506 38.3016 P.3 1 <0>1 1.0296 32 H1 32.8242 28.8733 42.1075 H 1 <0>1 0.1186 33 H2 29.0949 27.7281 40.3312 H 1 <0>1 0.1158 34 H4 27.9312 28.2141 42.4607 H 1 <0>1 0.0702 35 HN1 28.5922 28.3088 45.1130 H 1 <0>1 0.2631 36 HN2 27.4769 29.3718 46.4267 H 1 <0>1 0.2982 37 H7 27.5967 30.2989 48.9390 H 1 <0>1 0.2144 38 H5 25.9191 34.2366 49.1717 H 1 <0>1 0.1526 39 H6 27.0432 32.6071 45.3698 H 1 <0>1 0.1415 40 H3 31.6605 29.3594 44.2369 H 1 <0>1 0.1194 @BOND 1 1 8 ar 2 8 16 1 3 16 31 1 4 22 31 1 5 21 31 1 6 20 31 1 7 16 30 1 8 16 29 1 9 2 8 ar 10 2 4 ar 11 4 11 ar 12 11 17 1 13 35 17 1 14 13 17 2 15 13 19 2 16 13 18 2 17 36 18 1 18 12 18 1 19 7 12 ar 20 37 7 1 21 7 10 ar 22 10 15 1 23 15 28 1 24 15 27 1 25 15 26 1 26 5 10 ar 27 38 5 1 28 5 9 ar 29 9 14 1 30 14 25 1 31 14 24 1 32 14 23 1 33 6 9 ar 34 39 6 1 35 6 12 ar 36 3 11 ar 37 40 3 1 38 1 3 ar 39 34 4 1 40 33 2 1 41 32 1 1 @SUBSTRUCTURE 1 <0>1 1 TEMP 0 **** **** 0 ROOT ########## Name: 43#15.802 ########## PB/SA Score: -49.621021 ########## vdw: -29.458981 ########## pb: -3.225067 ########## sa: -16.936972 ########## viewdock state: V @MOLECULE 43#15.802 30 32 1 0 0 SMALL AMBER99 @ATOM 1 C1 27.6614 31.1813 48.6437 C.ar 1 <0>1 -0.1184 2 C2 27.0943 29.9416 48.9177 C.ar 1 <0>1 -0.2231 3 C3 29.0510 28.4844 42.4285 C.ar 1 <0>1 -0.0258 4 C4 31.2217 28.9805 43.3662 C.ar 1 <0>1 -0.0560 5 C5 29.6488 28.1803 41.2055 C.ar 1 <0>1 -0.2185 6 C6 31.8195 28.6763 42.1431 C.ar 1 <0>1 -0.1985 7 C7 28.3979 31.3825 47.4728 C.ar 1 <0>1 -0.1660 8 C8 27.2472 28.8722 48.0317 C.ar 1 <0>1 -0.0700 9 C9 29.8375 28.8846 43.5089 C.ar 1 <0>1 -0.3339 10 C10 31.0329 28.2761 41.0628 C.ar 1 <0>1 -0.0299 11 C11 28.5677 30.3186 46.5605 C.ar 1 <0>1 0.0455 12 C12 27.9883 29.0812 46.8575 C.ar 1 <0>1 -0.0834 13 C13 29.2188 29.1986 44.7749 C.2 1 <0>1 0.0741 14 C14 31.6721 27.9512 39.7550 C.3 1 <0>1 0.6318 15 N1 29.2692 30.3699 45.3647 N.2 1 <0>1 -0.2613 16 O1 29.8324 29.5694 38.4879 O.2 1 <0>1 -0.8139 17 O2 32.3662 29.6426 37.8024 O.3 1 <0>1 -0.8120 18 O3 30.9965 27.6004 37.1968 O.3 1 <0>1 -0.8107 19 F1 32.9947 28.2533 39.6844 F 1 <0>1 -0.1922 20 F2 31.5519 26.6544 39.3693 F 1 <0>1 -0.1818 21 P1 31.0932 28.7783 38.3003 P.3 1 <0>1 1.0192 22 S1 28.3476 27.9713 45.5881 S.3 1 <0>1 -0.0610 23 H1 27.5317 31.9955 49.3415 H 1 <0>1 0.0953 24 H7 28.8354 32.3482 47.2668 H 1 <0>1 0.1240 25 H8 26.8065 27.9093 48.2446 H 1 <0>1 0.1078 26 H2 26.5284 29.8036 49.8271 H 1 <0>1 0.0992 27 H4 31.8307 29.2902 44.2027 H 1 <0>1 0.1012 28 H6 32.8913 28.7504 42.0326 H 1 <0>1 0.1199 29 H5 29.0398 27.8706 40.3691 H 1 <0>1 0.1199 30 H3 27.9792 28.4103 42.5390 H 1 <0>1 0.1184 @BOND 1 23 1 1 2 1 7 ar 3 24 7 1 4 7 11 ar 5 11 15 ar 6 13 15 ar 7 13 22 ar 8 12 22 ar 9 11 12 ar 10 8 12 ar 11 25 8 1 12 2 8 ar 13 26 2 1 14 1 2 ar 15 9 13 1 16 4 9 ar 17 27 4 1 18 4 6 ar 19 28 6 1 20 6 10 ar 21 10 14 1 22 14 21 1 23 18 21 1 24 17 21 1 25 16 21 1 26 14 20 1 27 14 19 1 28 5 10 ar 29 29 5 1 30 3 5 ar 31 30 3 1 32 3 9 ar @SUBSTRUCTURE 1 <0>1 1 TEMP 0 **** **** 0 ROOT