51515583 -OEChem-05082417083D 60 63 0 1 0 0 0 0 0999 V2000 -0.3548 -2.0141 2.2934 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -0.6473 -1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 -0.3348 -1.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -1.2569 0.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 0.5934 0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 1.1580 -0.8312 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 1.5899 -1.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 1.0552 -2.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 -1.5368 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 -0.2591 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.5679 0.5890 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8772 -1.9796 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -2.6809 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 -0.8336 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 0.9312 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -1.7704 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 0.5226 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 1.9044 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 1.5965 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -2.7617 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 2.7982 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 2.2611 1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 0.3314 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -3.7340 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 -3.4490 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9888 0.2795 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 4.0489 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 3.5117 2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 4.4056 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 -0.3518 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0839 -0.4954 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8269 -1.1212 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 -1.1930 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1791 -0.4888 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5326 0.0567 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 -1.3910 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -0.3393 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0202 -1.2592 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6068 -2.9301 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8390 -2.1246 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -2.3967 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4411 -2.9943 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0971 -3.5559 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 1.2006 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8145 1.8039 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4040 0.7395 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 2.4795 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.8755 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -2.8044 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 2.5304 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 1.5791 2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 -4.5986 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -4.0141 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 4.7442 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 3.7903 3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 5.3793 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 -0.2803 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9859 -0.5569 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 -1.6712 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8210 -1.7994 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 28 2 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 30 2 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 51515583 > 1.4 > 1 92 27 71 123 68 72 95 117 93 18 9 65 111 113 13 74 22 32 4 99 101 80 114 55 116 34 98 104 11 109 54 17 57 36 96 110 118 26 53 33 75 48 87 61 97 78 49 83 108 7 29 103 79 5 35 115 107 59 100 119 120 84 77 20 6 70 66 52 60 112 82 86 88 30 102 105 8 3 73 41 91 106 10 39 94 90 69 28 46 15 121 85 62 50 44 31 47 124 64 122 43 38 76 14 42 81 19 89 25 67 40 58 21 24 2 37 16 23 45 63 12 56 51 > 42 1 -0.08 11 0.54 14 0.57 16 -0.14 17 0.57 18 0.12 19 0.32 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 0.23 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 36 0.37 4 -0.73 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 60 0.15 7 -0.42 8 -0.23 9 0.3 > 10 > 9 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 9 12 13 hydrophobe 5 1 16 20 24 25 rings 5 6 7 8 23 26 rings 6 18 21 22 27 28 29 rings 6 23 26 30 31 32 33 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 031210BF00000001 > 101.485 > 45.777 > 10032420 55 17676760977579144395 10366900 7 18188479182683222357 10653451 467 18340755036213229240 10675989 125 16747041192404603525 10930396 42 18194936640617794274 11421498 54 18049438136904646305 11578080 2 17977121367497319576 12035758 1 18411131480997547746 12058002 1 17058683756881830814 12107698 1 18131072619703471201 12597179 24 18124587849977387472 12788726 201 18196654000154476282 13149001 5 18410293644431196018 13402501 40 18260837007588349603 13590594 115 18130507448614057417 13782708 43 18260270763152399619 13911987 19 18337969912950740630 14040221 97 17974864070785567164 14787075 74 18410015399117086710 14955137 171 18202286870388431061 15324884 4 18041551559822825269 15338160 23 17038089084209026817 15439362 3 18338227279918277412 15775530 1 18049438437900497226 1813 80 17560529408351666340 18681886 176 17240770609424675901 20197701 30 17894912888838664022 20775438 99 17982426476900330775 21033648 29 18261379101196698197 22393880 68 18261662732515685503 23559900 14 18040149635226416813 283562 15 18051412869042399528 3178227 256 18409741655445603499 469060 322 18122918538245126192 484989 97 18260841414135156914 5171179 24 18124315162577649690 552612 73 18047760578740250156 6669772 16 18267297815169753640 6823239 73 17894907456010976677 70251023 43 18129929119020591333 > 646.33 12.15 4.84 1.95 5.36 2.62 -0.36 -4.02 4.14 -4.37 -2.26 0.55 0.28 2.98 > 1374.816 > 362.2 > 2 5 10 $$$$