441302 -OEChem-04262413333D 51 54 0 1 0 0 0 0 0999 V2000 5.8942 -0.0198 -0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 -1.1213 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 -0.4393 -0.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6445 -0.4099 0.2072 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6622 0.7897 0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0871 0.7019 -0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2529 0.9548 -0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8032 -0.5825 0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5882 -1.7834 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 2.1123 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -1.7734 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 2.1573 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 -1.5447 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 1.8148 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 1.0667 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -0.5989 1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 -0.2772 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 -1.4438 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4115 1.2200 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.0773 -0.6166 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9702 -0.7461 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -0.3358 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 0.7532 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 0.6723 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 1.0048 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -2.0482 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 -2.5914 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 2.9532 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 2.2629 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 -1.7396 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 -2.7158 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 3.0883 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 2.1965 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -1.5225 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -2.5272 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 2.7439 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 2.0426 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 2.0197 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 1.0938 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -0.4941 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 0.1242 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 -1.5981 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 -1.6672 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -2.2208 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 1.4676 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2552 1.5391 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 0.0332 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 -0.7994 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 0.0698 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 -1.6696 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 0.8520 -0.4814 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 > 441302 > 0.6 > 1 > 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 > 0006BBD600000001 > 66.543 > 35.613 > 10366900 7 17749104513164273825 10498660 4 18335978671227434293 10967382 1 18411699897953745238 11132069 177 18412821417373845088 11471102 20 18411699911218474788 12011746 2 18408317783392017709 12236239 1 17894910715990815822 12403259 226 18341607179088574889 12403259 415 18131342012673349881 12788726 201 18266736870681697713 13140716 1 18124885804442516691 13221675 6 18408323314961663594 13288520 33 18272373065884509580 13862211 1 18411697682325841318 14790565 3 17548706179419755361 15099037 51 18410855451622655927 15196674 1 18411418384317099708 15309172 13 18343591745757359363 15375358 24 18411700976228095246 15536298 74 18343016722492600408 15788980 27 18409169904887641542 15848702 151 17775295923593509118 1601671 61 18410573951066344244 16752209 62 18410567358323044057 16945 1 18194126432578947153 17349148 13 17704353281764820431 17804303 29 18413108372539168141 1813 80 13830137195930637264 18186145 218 17821725018469249189 19862831 5 18334296456927936820 200 152 17988923370727746773 20645477 70 18337949098974799421 20871999 31 18409165493729407887 21029758 11 18343300357674454145 21267235 1 18411708702663329214 21279426 13 18194402195190944028 21452121 103 18200300139557575456 221357 26 18412258441819581085 221490 88 18264775534978346050 22393880 68 18335408067890081525 23175994 123 17060345127894230264 23402539 116 18342171151011636684 23493267 7 18040999535580000395 23557571 272 18273220776986803956 23559900 14 18272362100828176352 2748010 2 18409443696009863997 2871803 45 18260825994896303812 3004659 81 18261395486860708398 335352 9 18411700945947150716 34934 24 18409726253576562174 350125 39 18411984642239773337 3545911 37 18410857663483340511 4214541 1 18411982446883503917 4340502 62 16443355229955160289 474 4 17386294315088309996 4921388 177 16226342494235826857 5104073 3 18410855438690262480 633830 44 17677050247915878236 69090 78 18343018912772986191 7364860 26 18199464535967990696 9709674 26 18336826515215082939 > 420.43 9.66 2.1 1 2.72 0.44 0.45 -0.7 -1.76 -0.28 -0.1 -0.21 -0.23 0.19 > 895.766 > 232.8 > 2 5 10 $$$$