101590875 -OEChem-03242313313D 66 71 0 1 0 0 0 0 0999 V2000 -3.9218 -1.0766 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 0.1240 -2.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1190 -1.5759 -1.2492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -1.3244 0.3565 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.1051 0.2667 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6009 0.6707 0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9060 1.9971 -0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8741 1.2460 0.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2212 -1.1200 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 3.1040 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 2.6164 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 -0.0442 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 2.2181 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 0.7394 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -0.3479 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 0.7918 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 0.9363 2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 -1.6106 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -0.4989 0.9255 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0205 0.0014 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 1.3110 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -1.3298 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 -0.1018 0.2385 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5212 0.8085 -0.9221 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2476 -0.8463 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 0.2574 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 -2.4068 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2235 -0.8160 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8108 -2.1249 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5522 -1.8381 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4072 0.1348 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 1.7902 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 1.4488 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -0.8652 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 -1.9525 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 4.0040 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 3.3847 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 3.3836 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 2.5546 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7388 2.7344 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 2.7670 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -1.1383 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 -0.7508 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 0.4649 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 1.5043 2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 1.5005 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -0.0044 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 -2.1041 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 -2.4004 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 -0.2194 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 -2.1436 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 2.1839 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0499 0.4905 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 1.6650 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 1.2721 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 -3.4274 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 0.7654 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 -0.6248 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5156 -2.9418 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 -2.6281 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6130 -1.3385 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5045 -2.3503 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3533 -0.4043 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2929 0.7480 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5115 0.7950 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 -2.0513 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 57 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 12 1 0 0 0 0 4 22 1 0 0 0 0 4 51 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 101590875 > 0.8 > 1 3 2 > 28 1 -0.56 12 -0.33 13 0.18 14 -0.28 16 -0.18 19 0.42 2 -0.68 21 -0.29 22 -0.15 23 0.28 24 0.42 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 4 0.03 51 0.27 52 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 0.18 66 0.4 8 0.14 > 2.6 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 cation 1 4 donor 3 25 30 31 hydrophobe 5 4 12 16 20 22 rings 5 6 7 12 13 16 rings 6 1 14 19 21 23 24 rings 6 20 22 26 27 28 29 rings 6 5 6 7 8 10 11 rings 6 5 8 9 14 18 19 rings > 31 > 6 > 1 > 0 > 0 > 0 > 1 > 73 > 060E275B00000001 > 123.1974 > 71.536 > 10076449 9 18273502273660013892 10299344 5 18272375265208555699 10670039 82 16950277373702311317 10693767 8 18340477915610819102 11524674 6 16630525142155661903 11963148 33 18341607109784432822 12011746 2 18261110776818341370 12107698 1 18343302565714905629 12166972 35 18259990387523851685 12236239 1 17703793634451436609 12403259 415 17894899755471984957 12516196 113 18342175557743190144 12592606 108 18272085020605004631 12616971 3 15913322529103949793 12788726 201 18263923246622848872 13402501 40 18408042913695440179 13533116 47 18201156649998131640 13540713 4 17752497717400496057 13668630 136 17918279748712055262 13685833 64 18412829083721630858 13690498 29 18261386724641998445 13782708 43 17988918972491435582 14068700 675 17847063276547607648 14294032 229 16342047307120426761 14856354 85 16988563524608000133 14931854 50 18040432161731428258 15064986 266 18338251370889896160 15082195 135 18041858306761828020 15131766 46 15910764047077135649 15183329 4 18259987046118156794 15198563 99 17968376732431404549 15361156 5 18041851730486096751 15849732 13 17989487429046474918 16090146 7 16951427467107074258 17349148 13 17704077308493438195 17492 89 18051415064114462446 18603816 31 17346306129559021671 18608769 82 17531537580719901531 18681886 176 17749107837453292317 20028762 73 18131350804028877990 20105231 36 17749117695010158891 20465049 17 18040435507521476034 20775438 99 17622973083317509175 21033648 29 17823400739084598429 21033650 10 16805883992305971517 21130935 74 18272090556395934011 21150785 3 16732987530650695319 21267235 1 18410580582231845361 21279426 13 18334006160294499005 21682296 61 18411706482713837315 21792961 116 17894639128266334306 221357 26 18334856116926054760 22224240 67 9511457814627603633 22393880 68 17968364685406359917 23522609 53 18055667037838556472 23559900 14 18335982072656838576 23569914 152 17472101044523677623 23569943 247 18272369711880081163 23576562 1 17604707923912427935 24771750 20 17682694161361389828 2838139 119 14057004910262142406 3004659 81 18114180839466171336 335352 9 18408604769186217847 3383291 50 18409446994424000322 34797466 226 17458349670947155780 4073 2 17968383471519518570 4098825 35 18334014973577972357 437815 12 18410858763053211433 439807 62 18335140860430731151 46194498 28 17821728385745196188 465052 167 18273218599259049910 484989 97 18187938325266716003 5758199 1 8286199452792767823 59755656 215 18113899351156536379 6138700 20 18409731733765168227 6608658 132 15430027721842733469 86090 222 16773252708018642662 999808 66 18261403260598507595 > 615.38 18.3 2.51 1.26 4.81 0.83 -0.07 -11.43 5.11 -1.62 -0.1 0.74 -0.05 1.07 > 1363.817 > 329.2 > 2 5 10 $$$$