54664230 -OEChem-05042413383D 72 76 0 1 0 0 0 0 0999 V2000 1.0533 3.7961 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 -0.4053 1.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 1.1558 1.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -2.3697 0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 0.2862 -0.6116 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.9086 1.0848 0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.8147 0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 0.8757 0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 2.3350 -0.0562 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0394 1.1700 -1.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5003 2.4046 0.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1592 1.1794 -0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9273 1.9257 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 0.6446 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 3.6993 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -0.6968 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 0.4554 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 -0.0907 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 0.7736 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 -1.8724 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0153 -0.0862 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5132 -0.4672 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 0.2594 1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 1.8323 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -0.2083 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 1.3386 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -2.6533 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 -2.1769 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3373 -0.4740 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -3.7389 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -3.2625 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 0.4343 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -4.0435 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4462 -0.1509 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -3.2204 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8184 -0.5484 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 3.2648 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 1.5360 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 2.3665 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 1.4301 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 2.7847 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 1.3210 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 3.7559 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 4.5599 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 -0.2416 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 -1.1151 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -0.4216 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 -1.0871 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 1.0492 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 -0.5741 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 2.1520 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 2.7096 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 4.6316 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2735 -0.5301 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 -1.0796 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 0.5310 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7931 2.1651 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -1.5757 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4038 -1.0157 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 -4.3891 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1146 -3.4979 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3844 -0.4076 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9927 1.2551 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1940 0.1298 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 -4.8878 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3815 0.4195 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 -2.8485 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -3.1627 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 -4.2490 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2932 -1.1564 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4311 0.3440 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8094 -1.1275 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 17 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 14 18 2 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 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 29 34 2 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 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 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 54664230 > 1 > 5 17 7 26 10 40 21 15 29 32 31 27 41 24 42 30 22 36 9 19 35 6 18 34 2 14 38 20 37 11 8 12 28 3 23 16 33 4 39 1 25 13 > 43 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.41 17 0.57 18 -0.15 19 0.62 2 -0.57 20 -0.14 21 0.01 22 -0.15 23 0.3 24 0.3 25 0.27 26 0.27 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.27 33 -0.15 34 -0.29 35 0.28 36 0.14 4 -0.36 47 0.15 48 0.15 5 -0.81 53 0.4 58 0.15 59 0.15 6 -0.47 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.66 8 -0.81 > 9 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 cation 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 20 27 28 30 31 33 rings 6 6 14 18 19 21 22 rings 6 7 8 23 24 25 26 rings > 36 > 4 > 0 > 1 > 0 > 0 > 1 > 1 > 03421C2600000005 > 110.8273 > 66.445 > 10190108 129 18342177756275906717 10674148 151 17275105034168023296 1100329 8 18267862972224584196 11135926 11 18341038675673660943 11421498 54 18060138704430833344 11445158 3 17968938716249039324 11578080 2 17899969443967164460 11963148 33 18337944679628369479 12156800 1 17901418845496027446 12597179 24 18408605877040601026 13140716 1 18125434456645299917 13617811 41 18334304166473842404 13692114 37 18129654339370893967 13751561 76 18187090529098792299 14118638 360 18059575751057929529 14790565 3 18339926029941512756 14955137 171 18341896337345274072 16112460 7 18129663131517167432 19301679 30 18338796707061357657 20028762 73 18200871884965442558 20691752 17 18264776467329108316 20764821 26 18265071269378829078 20771845 171 18041288716087002654 21304304 249 18261108556526406706 22224240 67 18342452677211645105 22311459 1 18411699911081688477 22956985 138 17975123254792301994 3178227 256 18410009978773621449 3383291 50 18339633461660434306 392239 28 18265895748554802074 4093350 32 17346886615410114527 45266715 3 18114182999787989707 5104073 3 17988088769131658817 563151 248 17632574989165276150 59755656 215 18342457040803407327 6081469 158 11674866789582459688 70251023 43 17914628158996094678 > 697.46 15.49 4.24 1.47 16.67 2.32 0.04 -1.09 2.03 -3.88 -0.15 0 0.11 0.02 > 1501.855 > 386 > 2 5 10 $$$$