60193609 -OEChem-04182420143D 67 71 0 1 0 0 0 0 0999 V2000 -4.6844 -2.4495 1.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 1.1766 -1.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -3.5478 0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 6.3561 0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 -1.6631 0.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -1.2891 -0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 2.4286 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -2.2608 0.8875 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -0.4254 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -0.4289 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -0.9467 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 -1.3998 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2004 0.9520 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 -1.6153 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -0.8949 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 1.1037 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 0.0371 -0.3781 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9453 -3.1350 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 -3.4301 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9529 -2.4089 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 2.2596 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 -2.3910 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 3.1569 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 0.1622 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -2.4441 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 2.7864 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 4.5340 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 4.1613 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 5.0220 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 -3.3456 1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 -4.0761 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 7.1854 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4679 -3.1698 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -0.4303 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 0.4815 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -0.3886 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -1.9931 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 -1.1712 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 -2.4335 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 -1.5571 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 -2.5645 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -1.2813 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 0.1329 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 0.1678 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3559 -3.9064 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9360 -3.0688 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7748 -4.3768 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0134 -2.6687 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1565 -1.3672 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 2.8163 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 0.4106 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 -0.7700 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 2.1466 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 5.1489 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 4.5515 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -1.3774 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 1.2365 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 -4.0514 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 -2.9130 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 -4.9054 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -4.5122 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 6.9350 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 7.1700 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 8.2136 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0351 -2.3748 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0610 -2.7072 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -3.7500 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 24 1 0 0 0 0 2 57 1 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 25 1 0 0 0 0 8 30 1 0 0 0 0 8 56 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 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 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 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 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 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 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 M END > 60193609 > 1 > 1 23 26 21 28 24 20 14 19 27 5 11 18 25 17 13 16 30 8 9 4 10 22 15 6 12 29 3 7 2 > 39 1 -0.57 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 18 -0.1 19 -0.2 2 -0.68 20 -0.2 22 0.63 23 -0.15 24 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.3 32 0.28 4 -0.36 45 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.27 53 0.15 54 0.15 55 0.15 56 0.37 57 0.4 6 -0.66 7 0.03 8 -0.73 9 0.18 > 10.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 13 16 21 23 rings 6 21 23 26 27 28 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967B4900000001 > 80.6245 > 66.145 > 10074138 170 17760624998289515666 10411042 1 18411133636718461807 1100329 8 18118965780467349880 11720765 8 18339066199216079021 12160290 23 17772194106844795093 12293681 4 18194954150671633287 12788726 201 18192170208045576907 13140716 1 18338793412246077680 13540713 5 18115883897468647430 13583140 156 18048322442647805159 13757389 114 17834121844916897948 13911987 19 17827097387297213404 13955234 65 18049442849053612251 140371 6 18121769530828733454 14068700 675 18261665979147555546 14400156 188 17901699233398113147 14415360 78 17472973381771234044 14910700 183 17979907543353713888 15439362 3 17476927221532725077 15629462 23 18124856981545065935 15878777 1 11703996330861007735 16992752 21 18410862023740959206 17980427 26 17692516128537724623 19302320 297 18198088962230131753 19319366 153 18046354303769330166 21120745 212 18337106740214061098 23559900 14 17313383473841387399 24771293 8 17914909870385819344 283562 15 18336563685040031940 3627633 1 18339074874300969678 4015057 19 18262517108785471931 4058900 60 17545892984947203001 44280117 145 18195245513313159174 474 4 17549828128446276049 5309563 4 18410004425365694146 6058803 2 17971769778960948014 6695519 79 17112153274351386955 6697151 62 18193245647173833575 77188 2 18411131463564567627 9896288 288 18050834534359096402 9981440 41 17328873088768535257 > 635.72 10.88 9.6 1.25 0.77 19.57 0.06 -23.61 0.24 1.21 -2.8 0.04 -0.68 -1.99 > 1358.195 > 352 > 2 5 10 $$$$