5880 -OEChem-05142410123D 51 54 0 1 0 0 0 0 0999 V2000 -4.3622 -0.2138 2.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -1.2071 1.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 -0.4228 -0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7618 -0.3324 -1.0263 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5003 0.8379 -0.4938 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7836 0.6809 0.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4868 1.0042 -0.6489 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5878 -0.5629 -0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3881 -1.7461 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 2.1283 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 -1.7947 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 2.2351 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 -1.5219 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 1.8033 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 0.9919 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -0.3762 -2.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 -0.3288 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 -1.5214 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0137 1.1477 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9478 -0.2140 1.0501 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0619 -0.5871 -1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -0.4216 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 0.9018 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 0.5508 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3507 1.1244 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 -1.9124 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 -2.5956 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 2.9983 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 2.1870 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 -1.8635 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 -2.7116 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 3.1390 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4069 2.3817 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2282 -2.4819 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -1.4807 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 2.6826 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 2.1285 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 1.0120 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 1.9083 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -1.3478 -2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -0.2205 -3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 0.3894 -2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -2.3588 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -1.6969 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 1.2945 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 1.5117 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 -0.1340 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 -1.4929 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -0.5793 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 0.2594 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -0.2897 2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 5880 > 0.6 > 1 2 > 7 1 -0.68 17 0.45 19 0.06 2 -0.57 20 0.28 51 0.4 8 0.06 > 2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 6 8 14 17 19 rings 6 3 4 5 7 10 12 rings 6 3 5 6 8 9 11 rings 6 4 7 13 15 18 20 rings > 21 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 000016F800000001 > 67.0152 > 35.653 > 10863032 1 15339122337867135951 10948715 1 14764076601700519637 1100329 8 14663015488180177024 11132069 177 18413390942784968447 11578080 2 17023451053594589693 11796584 16 15719672156132083795 12251169 10 18342745117624789289 12382932 28 18341890788078112021 12403814 3 18342450452713965201 12553582 1 18261122901811750495 12596599 1 18202007667687238535 12633257 1 18337122223703097483 12714826 92 17095235926130847469 12892183 10 17916883399304819939 13140716 1 18412538804030665752 13224815 77 18334574655023896884 13296908 3 18261382360686017876 13544653 18 17749391511521791403 13583140 156 18261099730262825840 14178342 30 17895755071705689908 14223421 5 18336827472560188862 14289901 80 15864063248453739660 14790565 3 17759252073439642860 15163728 17 14978581454850534747 15209294 21 17846780736445010681 15309172 13 18412541015886023639 16945 1 18269271266246826972 17844478 74 18334296457044117885 1813 80 16805614710893758415 18186145 218 18131632275137187254 18927931 339 18335412414513289206 19433438 48 17988065773027585446 19862831 5 8790891778163314560 200 152 18128516323703694391 20261772 1 18413110575688345722 20626108 58 16082512135854481139 20739085 24 18337682991744741968 20775438 99 12328505763285308313 21069387 34 12035442843922594331 23184049 59 18271813436120181905 2334 1 18340758351410640020 23493267 7 17242432959004692932 23559900 14 17823704053268213830 2748010 2 18339912741064285756 2838139 119 14691458196813926897 296302 2 13110958738755988906 4175511 318 13542464284684582635 5104073 3 18338503180443221496 633830 44 15769485534929352400 9709674 26 18268418049650547934 > 420.43 7.81 2.1 1.66 2.03 0.45 -0.22 -0.74 4.13 0.08 -0.14 -1.23 -0.22 0.25 > 895.732 > 232.7 > 2 5 10 $$$$