21352762 -OEChem-04242402193D 51 53 0 0 0 0 0 0 0999 V2000 0.0967 0.1140 0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 2.0779 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 -3.7082 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 -4.0610 -0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 1.5903 -0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 1.5293 -0.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 2.7812 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 2.7604 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 4.0070 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 3.9334 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 5.1960 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 5.1591 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 4.0796 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 0.3688 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 -0.7121 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 1.2511 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 -0.1277 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -2.0243 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -0.3679 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 -0.6455 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 -0.9318 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -3.0390 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -1.3828 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 -2.7183 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3535 -1.9676 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9734 -2.2539 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 -2.7717 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -3.3095 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 -4.8270 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 1.6852 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 3.9459 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 6.1598 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 0.7441 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 6.0849 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 3.5268 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 3.6748 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 5.1122 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -2.2909 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 0.6506 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 -0.0385 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -0.5620 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 -4.0776 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4831 -1.0643 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 -2.3660 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -2.8205 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 -4.2232 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 -2.7293 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6650 -2.7842 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 -5.8273 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 -4.4118 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 -4.9489 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 26 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 21352762 > 1 > 2 8 3 6 7 5 4 1 > 42 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.54 15 0.09 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.37 31 0.15 32 0.15 33 0.37 34 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.55 7 0.12 8 0.12 9 -0.14 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 15 18 19 22 23 24 rings 6 17 20 21 25 26 27 rings 6 7 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0145D13A00000002 > 132.2986 > 45.676 > 10290309 65 17330558644309072690 10319688 140 17906167713526250871 10319688 45 18338795590248463394 10411042 1 18409170991324970243 10462674 296 18342169007439178870 10622 236 17771613827358413183 10675989 125 16035202993816767088 11014199 57 18411417327824197243 11069576 57 17837194245351115279 11315621 246 18197230152821957590 11719270 70 17618491529799206649 11756154 67 18338241462231811911 12107183 9 18341066163917743715 12553582 1 18409725123546476195 12788726 201 18046653143066605454 1361 2 17617659203607422257 13692114 37 16614194404679092300 138480 1 14735071102206701777 13911987 19 17108756887180544277 14251757 5 18120653522246994496 14444916 359 17117776747555105578 14790565 3 16968860546557514319 14844126 61 18118967979627593634 14863182 85 17830458636734256660 152267 14 18411136900850960582 15320467 1 18050005798558887182 15400415 2 17185312046727754836 15705408 1 18192998350971014390 16719943 64 17400919700532407922 16728300 4 17393555515648603152 17138139 8 16187480539473711519 17492 89 18339079418851772283 19319366 153 17316779667663731425 19591789 44 16968581270240198777 20028762 73 17622448659173103996 20101258 96 18337680710837046064 20775438 99 17763131009171095757 21133410 171 17467859256949162611 21133410 230 16754986306613838883 21133410 38 16899645177120107731 21133410 52 17837754988150320702 21133410 62 16103292058815948654 21796203 349 17903118587039725050 23559900 14 18339349877421426363 3882209 13 17978187764816882739 4409770 3 17974849467352896061 5265222 85 17258788010412320158 56633871 153 18341901792433931059 613672 6 18193810769604817403 6700243 42 17842028540554540310 6898599 12 17902241014232490796 70251023 43 18265048218822159987 > 563.37 9.94 8.73 0.88 2.63 5.97 -0.01 -16.98 0.3 3.35 -1.93 -0.78 -0.32 -1.28 > 1224.927 > 306.5 > 2 5 10 $$$$