24897857 -OEChem-05072419543D 53 55 0 0 0 0 0 0 0999 V2000 -3.9822 1.5798 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -0.5456 0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 1.6658 -0.2466 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -0.3961 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -1.8306 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -2.7748 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 -2.5346 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5493 -2.4398 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 -1.0199 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 -0.1249 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 0.2893 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 0.5420 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 1.7347 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 0.5121 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 1.6809 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 2.9123 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 2.8590 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7763 -0.1940 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 0.1434 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8232 0.9721 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1854 -1.0646 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 0.5942 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6485 -0.6864 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5727 -1.8742 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -1.9982 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 -2.0895 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 -2.7145 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 -3.8037 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 -1.6522 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1952 -3.3814 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 -2.8966 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 -3.0418 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2207 -1.1236 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0131 -0.5277 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7163 -0.6358 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2433 0.7703 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -0.4286 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 3.8218 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 3.7596 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 -1.0117 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -0.5862 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5270 0.9191 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 0.5748 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 1.8002 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 1.3334 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8961 -1.8591 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 -1.4639 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 2.5476 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7769 -0.3108 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9383 0.1217 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4929 -2.2526 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6129 -1.5816 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3295 -2.6902 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 22 2 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 24897857 > 1 > 1 7 52 27 64 35 57 41 46 62 17 34 37 3 55 43 28 42 14 5 30 47 29 70 18 53 71 32 48 9 50 60 40 19 65 56 33 12 61 72 26 63 11 16 66 68 4 51 44 69 49 13 6 58 36 24 2 54 21 15 67 38 20 8 59 25 10 22 39 45 31 23 > 18 1 -0.28 10 0.18 11 -0.04 13 0.14 14 -0.15 15 0.12 16 -0.15 17 -0.15 2 -0.57 20 0.06 22 0.57 3 -0.55 37 0.15 38 0.15 39 0.15 4 -0.18 48 0.37 5 0.18 > 8.2 > 7 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 donor 5 1 4 11 12 13 rings 5 18 19 20 21 23 hydrophobe 6 12 13 14 15 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017BE94100000001 > 35.6075 > 35.621 > 10 15 11383838172874271014 10411042 1 18337954610119505473 10622 236 17555159621575138519 106641 1 11527948985290789597 11273773 46 18261391217695332283 11315181 36 18273498974328916240 11393246 34 18343866610953572534 11524674 6 17203326706586619038 125118 31 9367045768105132294 12553582 1 18188198905802005377 12760667 363 18408604781406539913 12838863 1 17987789848003859559 13288520 33 18408887330267856553 13631057 29 18410291394142730752 13974486 27 17337604349787899190 14556957 393 16443358529101772700 15183329 4 17603581933579331930 15352257 5 18272090475108345598 16087824 20 18336262337803907325 18603816 31 17489576905557765127 18643901 69 18411142424500468398 18927931 339 18335426759455754774 21267235 1 18261117395848462369 21623969 137 17275109401859775846 23522609 53 18121815852558201988 23559900 14 18196927993171803825 3004659 81 17967247633116108408 335352 9 18409164429537711885 397830 11 17988348374314252888 4098825 35 11314294045549020528 444769 64 18410016546590799267 445580 37 9439396965822110626 54039377 194 18113627806259998827 559249 180 18412263956736839575 57676310 184 16737789274503921587 59521270 166 18188206486293098125 6138700 20 18408603686860110659 9953998 17 17846498127575841266 > 477.19 21.87 3.12 0.8 61.64 0.15 -0.01 -17.44 -0.33 -3.46 -0.69 -0.67 -0.22 -0.81 > 992.516 > 271.6 > 2 5 10 $$$$