6852401 -OEChem-04242402443D 87 92 0 1 0 0 0 0 0999 V2000 3.7428 3.0344 1.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 2.1997 -0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 -1.0649 -1.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 0.2067 -2.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 2.4760 -2.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 -0.3787 0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7315 -2.5655 -1.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5325 -4.0369 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8203 -1.9662 1.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4050 0.2538 2.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6265 0.6584 -0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3934 -1.9739 -1.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 1.7964 0.9260 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1682 1.0742 -0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7823 2.1242 0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1599 0.9109 -0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3071 1.2098 -0.9881 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4440 -0.3001 0.6245 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2072 1.7501 0.1861 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1206 0.3625 -1.5252 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5513 0.9071 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 0.8859 2.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 2.7145 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 0.0247 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 2.9749 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -0.0910 -1.5832 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4873 1.8685 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 -1.0149 0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5193 0.6490 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 2.2708 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 -1.1579 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 -0.6222 0.6290 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9770 -2.2943 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 -1.4985 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8465 -3.0724 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4019 -0.5991 1.2101 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6044 0.3218 1.0108 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4282 -0.1107 -0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5228 -2.4297 0.1282 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7867 -1.5950 -0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8474 -3.9023 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 2.9254 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 0.1325 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 -0.9920 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 0.5723 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 1.9011 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.3013 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 1.4505 3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 0.2248 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 2.0533 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 3.6601 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -0.8670 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2404 0.5840 2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 3.8283 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 3.3099 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 -0.5337 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 2.8708 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 1.9882 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 1.3885 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6092 -0.3721 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 1.0634 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 0.3673 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 1.9262 -2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 3.2262 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 -1.9790 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 -1.5788 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -1.4095 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 3.6756 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 1.4523 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -1.3549 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5021 -2.1050 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 -2.8616 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 -1.9039 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -0.7323 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -0.6240 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 3.1372 -3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -0.3641 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2822 1.3626 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 0.0841 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 -2.3769 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5265 -1.7561 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1866 0.8134 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9296 -4.4682 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 -4.3459 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 -4.0253 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3699 1.5951 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7345 -1.8633 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 68 1 0 0 0 0 2 19 1 0 0 0 0 2 69 1 0 0 0 0 3 20 1 0 0 0 0 3 70 1 0 0 0 0 4 26 1 0 0 0 0 4 75 1 0 0 0 0 5 30 1 0 0 0 0 5 76 1 0 0 0 0 6 32 1 0 0 0 0 6 36 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 35 2 0 0 0 0 9 36 1 0 0 0 0 9 39 1 0 0 0 0 10 37 1 0 0 0 0 10 82 1 0 0 0 0 11 38 1 0 0 0 0 11 86 1 0 0 0 0 12 40 1 0 0 0 0 12 87 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 17 30 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 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 31 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 36 37 1 0 0 0 0 36 77 1 0 0 0 0 37 38 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 80 1 0 0 0 0 40 81 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 M END > 6852401 > 1 > 11 18 14 17 20 26 15 24 6 13 19 22 21 12 25 9 3 5 10 23 8 7 2 16 4 1 > 34 1 -0.68 10 -0.68 11 -0.68 12 -0.68 13 0.28 19 0.28 2 -0.68 20 0.28 26 0.28 3 -0.68 30 0.28 32 0.28 33 0.06 34 0.28 35 0.66 36 0.56 37 0.28 38 0.28 39 0.28 4 -0.68 40 0.28 5 -0.68 6 -0.56 68 0.4 69 0.4 7 -0.43 70 0.4 75 0.4 76 0.4 8 -0.57 82 0.4 86 0.4 87 0.4 9 -0.56 > 8.2 > 25 1 1 acceptor 1 1 donor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 13 14 18 22 24 rings 5 7 28 33 34 35 rings 6 13 14 15 16 20 21 rings 6 15 16 17 19 23 25 rings 6 17 19 26 29 31 32 rings 6 9 36 37 38 39 40 rings > 41 > 15 > 1 > 0 > 0 > 0 > 1 > 2 > 00688F310000000B > 168.2652 > 127.35 > 10319688 67 14045732729791541119 11135609 12 18412256230243616248 11135609 187 11386369244240968662 11331351 85 18187369831027714325 11505856 67 14852997340711316103 117089 54 18198914617584181622 11991303 11 16590253196584103637 12013929 112 17895464823060489887 12166972 35 18259991465887333220 12422481 6 17275386508005491445 12633257 1 16200425875972834760 12895837 130 9726763099563667322 131258 38 17982723379219823670 13533116 47 18409731781299692744 13673619 4 18334297527034215480 13690498 29 17895476908744662230 13782708 43 18409448080954922511 13811026 1 18410007758264876162 13911987 19 12107801674751720028 13947947 140 18191027794623477978 14068700 675 18261676982910854512 14347424 109 18060698403436954672 14747281 78 10809343308785992934 14931854 50 13623536719188548062 15001296 14 17313949752673408090 15131766 46 17485912336028772288 15183329 4 14851599995109355407 15198563 99 16878214282575847645 19438510 23 10952041248175224310 19841028 212 18408321077985874986 20105231 36 17917152699015143526 21033648 29 15195014799086115929 21130935 74 18341050817388080827 21424621 283 10592047955422562405 21521721 280 8430320160366180125 22889206 1 17556284396026255624 23559900 14 18114471161880261369 23569943 247 18335421214685612387 255183 451 18334581209961700916 2838139 119 10231770971706635265 3918712 181 10663829546821442643 392239 28 18059587870906934905 4112364 45 14045445779032604762 4340502 62 13110975240078869221 437815 12 18335703853391789409 439807 62 18260833649161352750 474113 269 18273206487725984711 5104073 3 16342839058545070372 513202 73 18334577906361833677 5265222 85 11530484433182059449 54039377 194 18340492150250542654 5718773 13 18412544293088599226 57816373 69 18409163320623954290 6036956 94 9222359971411240130 6081469 158 18409728439952253813 70251023 43 17386014953441484220 9555976 147 17489601077786817547 9896288 288 17557150502019414064 > 773.33 19.8 3.85 1.97 11.15 2.11 -0.32 20.51 2.57 -3.09 0.26 -0.13 -0.79 0.74 > 1662.688 > 420.6 > 2 5 10 $$$$