57345511 -OEChem-05052401153D 41 44 0 0 0 0 0 0 0999 V2000 7.5595 -1.0325 -0.0521 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 0.6682 0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 0.6722 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 -0.4999 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 2.0560 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4743 2.2788 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 1.0136 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 0.0578 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 3.1378 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 3.6010 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3033 -0.0058 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 4.4400 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 4.6709 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 0.7215 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -1.4733 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -2.2212 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 -2.1123 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -0.6354 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 -3.6082 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 -3.4992 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 -4.2473 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -0.7156 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -0.6896 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 -0.8498 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 -0.8239 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2261 -0.9039 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 -1.0195 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8344 2.9938 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 3.7977 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 5.2822 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 5.6896 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 1.5865 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 -1.7375 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 -1.5405 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -4.1904 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 -3.9969 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 -5.3271 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -0.6748 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 -0.6284 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 -0.9121 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 -0.8661 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 14 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 M END > 57345511 > 0.8 > 1 6 12 7 3 13 5 10 2 9 8 4 11 > 40 1 -0.19 10 -0.15 11 0.49 12 -0.15 13 -0.15 14 0.48 15 0.09 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 32 0.06 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 5 -0.15 7 -0.09 8 -0.3 9 -0.15 > 4 > 6 1 2 acceptor 1 4 acceptor 5 3 5 6 7 8 rings 6 15 16 17 19 20 21 rings 6 18 22 23 24 25 26 rings 6 5 6 9 10 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036B05E700000001 > 70.8089 > 30.537 > 10290309 65 17617381684127305569 10319926 262 18124855903977571850 10411042 1 18266740358316148927 1100329 8 18409449207117673057 11056379 131 18339084770311951116 11069576 57 17047371144301158287 11315621 246 18337965502108797334 11488393 25 17758680335866336129 12107183 9 18196956555147427883 12553582 1 18408320004022179907 12788726 201 18262231123617521899 13140716 1 18340772649762950305 13631057 29 18409727370352832114 13782708 43 17917716773806865142 138480 1 15816500222229817579 14114206 34 17749659770979129963 14251757 5 18334013878566546399 14659021 117 18408316705086103784 14674994 50 17775273981312319941 14844126 61 18335424521777976057 14866123 147 18411421696660200635 15042514 8 18411141325031096801 15230672 131 17833277416004113438 15250474 111 18116421549933326890 15463212 79 17972035846887836408 15876981 60 18334584546481630620 16087824 20 18338515211359429389 17138139 8 17750224962985153914 17492 89 17907294704671083407 17686467 74 18339074999989457104 17980427 26 8645398863526992689 19427546 20 18335707109388950268 20101258 96 18410300236968963233 21133410 32 15721097200274138538 21796203 349 17831616362259105354 22956985 138 17905886233831871736 2303208 19 17560810909910557702 23557571 272 18200600177087507612 23559900 14 18122896792967851379 23929065 36 18338217307367251864 255183 313 18126022485435223665 3178227 256 18335997372649535377 3504750 166 17899397707523400906 4073 2 18268713814848823206 4280585 95 18337101349781996344 4409770 3 18262795165004598877 463206 1 18189900996725475387 5486654 36 18263373632585079579 613672 6 18194945551694159771 6669772 16 17044309021117967436 6673363 416 18268163110248681148 6700243 42 17914089506004476668 9981440 41 17759526573484111905 > 511.96 13.21 6.04 1.01 25.88 4.5 -0.01 -13.95 -0.96 -10.18 0.24 0.51 -0.69 -0.14 > 1140.998 > 273 > 2 5 10 $$$$