60194028 -OEChem-05052406173D 70 74 0 1 0 0 0 0 0999 V2000 -0.3534 -4.4672 -1.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 -3.6484 0.8112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 2.9521 1.8119 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1885 3.8696 -0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -2.6928 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 1.1078 0.7327 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -0.6694 -0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 2.7074 -0.4326 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -0.2574 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 -1.7791 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -0.0685 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 0.5583 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 0.1910 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 -2.5854 -0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1445 -1.1410 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 0.6039 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 0.2797 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -3.8899 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 1.1175 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -3.7197 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -5.1368 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 -4.4119 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 0.7045 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 -5.1604 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3822 -3.3791 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 2.5060 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 2.2982 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 1.6009 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 3.4145 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 2.9662 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 3.9161 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 5.1081 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 3.7581 -1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4909 3.3472 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 -2.0259 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 -1.9821 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 0.1536 2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 1.5930 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6586 1.1837 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 -0.4841 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 -2.9913 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 1.2375 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 -0.3902 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -0.7088 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 0.6422 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -2.9837 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 -6.0189 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -4.9825 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 -3.6740 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -5.0746 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -1.2424 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 -4.5751 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -6.1503 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -2.8366 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 -4.3410 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 2.8874 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 1.1892 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 4.4807 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 -4.1567 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 2.2450 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 4.0936 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 6.0323 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 5.2396 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 4.9738 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 4.6569 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5745 2.9097 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4727 3.5750 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1643 4.2027 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8642 2.7626 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5233 2.7853 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 25 1 0 0 0 0 2 59 1 0 0 0 0 3 27 2 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 7 51 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > 60194028 > 1 > 1 20 14 13 24 25 5 3 28 6 12 16 22 17 33 19 9 18 4 29 23 31 30 21 15 11 7 2 26 27 32 8 10 > 32 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 18 0.05 2 -0.68 20 0.58 23 -0.15 25 0.28 26 -0.15 27 0.69 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 34 0.28 4 -0.36 5 -0.66 51 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.66 60 0.37 7 0.03 8 -0.73 9 0.18 > 9.4 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 31 32 33 hydrophobe 4 18 21 22 24 rings 5 7 11 15 19 23 rings 6 19 23 26 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967CEC00000001 > 85.8299 > 71.223 > 102385 1 18410857651074062827 10290309 65 18339931509860287945 1100329 8 18051409561818056379 11049842 53 18341035351390046968 11386260 185 17832970660591488197 11477941 20 16969998541277925292 11763715 3 16748761421591304988 12107183 9 18189037751797084064 12166972 35 17625808380461022945 12788726 201 17829602108765366536 13590594 115 17473834917766657385 13617811 41 17832434463334491559 13757389 114 17691137349451605286 14068700 675 17553469289654965137 14114211 68 18412271610047645929 14251757 5 17546167862822167014 14790565 3 18409446969287562425 14849402 71 18051136895645040513 14955137 171 17476943263308805499 15297060 5 18341621455106803648 15439362 3 18337952264614019108 15775530 1 18410019810328685451 15876981 60 17109033968416293516 16988056 13 17761480396708575549 18681886 176 17695049008671306427 20101258 96 16823063118549994946 20642791 239 18195547899815142746 21133410 127 18040998384588288748 23559900 14 18053931871530078169 23576562 1 18051683348982220821 24771293 8 17552342290205314114 24771750 20 18340212877620935837 3178227 256 17762911966075771907 350125 39 17619626879077595281 4280585 95 16899887091320475656 5265222 85 18339366396229565522 53794403 172 18265050237314175717 57591035 28 17616259083367179732 6700243 42 16827605149887856084 7808743 9 18335698398826404945 9981440 41 18340472461133430187 > 656.3 10.49 9.38 1.34 10.87 0.55 0.32 -12.34 -3.25 -13.34 -2.9 -1.17 -0.17 0.76 > 1403.471 > 362 > 2 5 10 $$$$