53301244 -OEChem-04192410573D 59 62 0 1 0 0 0 0 0999 V2000 1.8721 -1.2730 -1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 -1.2777 -3.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -0.4595 2.7872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 2.3543 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 0.5823 0.7989 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -0.7263 -0.9795 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0375 0.6555 -0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7165 -0.4411 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 1.2150 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 -1.8104 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 0.5933 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 -1.1223 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -1.6428 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -0.4536 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 1.6891 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 2.2243 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 0.9634 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -3.0290 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 1.3905 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 -2.6459 2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 1.9709 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 2.5960 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 -4.0238 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 2.5560 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 -3.8273 2.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -1.6504 -2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 2.2723 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -1.7760 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4423 3.4152 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3003 1.6809 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 1.2966 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 0.0076 -2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 -1.3110 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 1.8613 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 2.6033 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 2.7255 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 0.4445 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 -3.2246 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 0.4845 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 1.1938 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 -2.5303 3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 3.3839 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -4.9516 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 2.7382 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 3.4695 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -4.5995 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 -2.6145 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 -0.8922 -2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 2.1151 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8924 1.3504 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 -0.8044 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 -2.4340 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -2.1755 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 4.3475 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 3.5748 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 3.1915 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2915 2.1084 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 0.6131 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 1.8598 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 21 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 22 2 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 53301244 > 1 > 1 9 6 12 11 21 16 27 5 7 19 4 25 14 2 22 23 18 17 3 24 26 15 10 8 20 13 > 32 1 -0.43 10 -0.14 11 -0.14 12 0.66 13 0.09 14 0.54 15 0.3 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 25 -0.15 26 0.28 3 -0.57 30 0.28 36 0.15 37 0.15 38 0.15 4 -0.36 41 0.15 42 0.15 43 0.15 46 0.15 5 -0.66 6 0.2 7 0.44 8 0.14 9 -0.14 > 8.4 > 8 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 5 6 7 8 9 11 rings 6 10 13 18 20 23 25 rings 6 5 6 7 10 13 14 rings 6 9 11 16 17 21 22 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D4FFC00000001 > 84.6116 > 40.901 > 107951 10 18409727400106009436 11443803 9 17915149477562113240 11578080 2 18049479025509944252 12082328 90 18046064033491530564 12156800 1 17679613226399731355 12597179 24 18341336664556822992 12788726 201 18048017855771170763 13134695 92 12245954155135261835 13149001 5 18196117498155911734 14468879 13 18200593717572426836 14713325 29 18197503037446779104 14955137 171 17829599566029053210 15439362 3 18340773637632334588 16090146 7 16589140731081943346 17980427 26 18265034860814259391 20600515 1 16957040727491916298 20691752 17 18263632996399860709 21756936 100 18263633121292204320 22149856 69 15695994088284202101 23419403 2 17697644057280053355 23559900 14 16914239669733941573 25222932 49 18268690806972613511 27425 322 18335135401496117508 283562 15 17536584472071375098 3380486 145 17836096940883211903 404807 14 15907727969487438710 4058900 60 18337106761995496065 469060 322 15141790873106805816 497634 4 17244129746872069732 59755656 520 18187354472129431912 6669772 16 18409449167966841858 7288768 16 18408881862568741132 9981440 41 18201152269489724326 9999458 23 18190173486413610055 > 588.93 9.43 4.7 2.29 4.86 2.4 0.28 -14.06 1.7 -0.15 -1.91 0.7 1.97 1.67 > 1272.97 > 324 > 2 5 10 $$$$