11601669 -OEChem-12282220033D 47 48 0 1 0 0 0 0 0999 V2000 -0.5357 2.3348 -1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 -2.1366 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8281 0.8796 0.6779 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2555 0.2402 -0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1859 -0.1824 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 -1.2827 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -1.0557 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -1.7364 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 0.1015 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 1.7511 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 1.1653 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 -1.0879 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 -2.9960 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 2.9408 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -0.1515 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 1.0384 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -1.2148 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 1.4790 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5141 -0.2876 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 0.1549 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5860 0.0460 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 1.5331 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 0.8924 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -0.6440 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 0.2783 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -2.1363 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 -0.9330 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -1.4282 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1813 -3.2594 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 -3.8346 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 -2.8788 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 3.6096 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 2.6264 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 3.5211 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 1.8714 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -2.1413 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 2.1359 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 0.6449 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 0.3023 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 -1.3283 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -0.4580 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7799 1.1927 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 2.4646 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -2.8719 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0530 0.6787 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9106 -0.9864 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 0.3663 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 43 1 0 0 0 0 2 12 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 11601669 > 0.8 > 3 5 2 6 4 1 > 25 1 -0.53 10 -0.28 11 0.08 12 0.08 13 0.14 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.3 19 0.14 2 -0.53 28 0.15 3 0.14 35 0.15 36 0.15 37 0.15 38 0.15 4 0.28 43 0.45 44 0.45 6 0.14 7 -0.29 8 -0.28 9 -0.14 > 4.8 > 5 1 1 donor 1 2 donor 1 21 hydrophobe 6 3 4 5 6 7 8 rings 6 9 11 12 15 16 17 rings > 21 > 2 > 0 > 0 > 0 > 0 > 1 > 10 > 00B1070500000003 > 49.5439 > 25.371 > 10165383 225 18340494477505586668 12035758 1 18268974446159524810 12403259 226 18191299373461989830 12403259 415 18186800245433443405 12596602 18 18341622525444197611 12633257 1 18339624724783642794 12644460 14 18412547617345352464 12730499 353 18341059613064234914 13134695 92 17344603973789145522 13140716 1 18336261322978159603 13533116 47 18341899571882448427 13583140 156 16226587698414150095 13675066 3 18113615690710852253 13878862 14 18199167548081389133 13955234 65 18342174471016374106 14022347 108 17458072551288536579 14178342 30 18048312537714228931 14223421 5 18335409197318845588 14251764 75 18054227910182617201 14252887 29 18187649123933625873 14739800 52 17131541829775771177 14790565 3 17902802086510412621 15081414 286 18335143111358033133 15238133 3 17203892950452570816 15475509 35 17313098614424615123 15475509 84 17986961747648223073 15806764 133 18267302023847210085 16945 1 18129643301362387420 17804303 29 18190739734960106110 1813 80 16877948243822185853 18785283 64 18410568518412730312 19784866 170 18189615110769378532 20645477 70 18337093601935522335 20739085 24 18262532415742335789 21041028 32 18057603170661757640 21452121 103 18410848867369433688 22182313 1 18041827446651263677 23557571 272 17676479532271709381 23559900 14 18260830380047390070 2748010 2 18115853153238187460 31174 14 18411412891259740860 3286 77 18340209574711872551 350125 39 18337676304174479764 465052 167 17531261547630148363 5104073 3 18334295332401133233 59554788 170 18336549321882916941 6049 1 18189888734403389180 633830 44 17773592913400546236 7364860 26 18413101763101178518 8272917 22 18131637780879221766 > 420.43 9.84 2.66 1.32 16.27 0.03 -0.26 0.47 -3.34 -4.09 0.07 -0.19 0.32 0.72 > 878.601 > 237.9 > 2 5 10 $$$$