10453764 -OEChem-05112415083D 51 54 0 0 0 0 0 0 0999 V2000 4.4615 2.5015 0.8749 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 1.5263 -0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5593 2.0961 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -1.3632 0.1696 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -0.3825 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -1.4075 -0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 -0.0732 0.2292 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -2.2380 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 1.8369 -0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -0.1775 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -1.4100 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -0.2066 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -1.4791 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 -1.3518 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -1.3920 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 0.0089 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -0.3338 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 -0.8696 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -2.5313 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 1.0642 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 1.3128 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 -0.9173 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 1.3373 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 1.6729 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 -0.5571 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0149 -0.6909 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 3.2868 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8643 0.7379 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 0.7430 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -0.1242 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -2.2968 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -0.5302 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 -1.0254 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 0.7315 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 -1.4198 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 -2.4417 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -0.4706 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -2.2325 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 -2.3005 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -0.5508 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -3.5291 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 -1.9316 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2620 2.6779 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1863 -1.2845 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7948 0.0593 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9205 -1.2920 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3020 -1.3329 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 3.5974 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4327 3.7134 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 3.6727 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9092 1.0183 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 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 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 41 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 10453764 > 0.8 > 1 52 24 31 99 69 56 38 87 68 37 41 84 33 104 7 39 30 105 26 18 80 75 71 91 94 13 19 11 15 88 85 35 86 22 17 89 95 74 5 2 10 51 98 72 70 36 93 21 100 34 76 65 8 12 46 45 3 96 92 55 42 61 97 102 90 57 6 73 66 59 54 47 63 60 78 48 16 103 23 27 101 28 83 32 64 82 62 79 4 53 43 81 50 67 49 25 44 77 40 20 58 14 9 29 > 33 1 -0.18 10 0.27 11 0.27 12 0.37 13 0.37 14 0.27 15 0.26 16 0.1 17 -0.24 18 0.29 19 0.04 2 -0.57 20 0.71 21 0.18 22 -0.15 23 0.69 24 -0.15 25 -0.15 26 0.3 27 0.3 28 -0.15 3 -0.57 4 -0.81 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.84 51 0.15 6 0.05 7 -0.42 8 -0.57 9 -0.42 > 5.2 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 3 6 8 19 cation 5 6 8 17 18 19 rings 6 16 21 22 24 25 28 rings 6 4 5 10 11 12 13 rings 6 7 9 17 18 20 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009F830400000001 > 71.6332 > 45.79 > 10 15 18333734606902861955 100830 39 18411702054397164520 10165383 225 17703795817160362859 10411042 1 17978792634785704503 10580692 12 18411419493326562394 10730089 173 18411982451020118083 11315181 36 18113900494192629095 11719270 70 10809337850547282376 11991303 11 16988275486404745622 12107183 9 17829879937035450026 12236239 1 18260546706058252226 12516196 113 10953455237345642038 12664476 115 18272646866039843328 12788726 201 17416967231848917745 13167372 99 18409446986571692386 13726171 33 18268433426098432345 14394314 77 18335704889049574581 14556957 393 16056614182896717096 14849402 71 17896045510965463532 14933364 13 18412828006064738598 15183329 4 17561089107521025802 15419008 145 18187912943017643152 15461852 350 17989480849605204599 15604295 49 18057880433194001536 1577012 14 18261668194986131123 15778101 99 18411420605026389555 16989713 51 17201912846503442047 17844677 252 18341055202713031574 18336668 15 17967818254013431629 18608769 82 18411421752210114187 19377110 9 17603296046932327250 19611394 137 18116164444642920691 20281389 69 18410292510602027890 20511986 3 17894900790305609481 21033648 29 18201144568882349314 21424621 283 18260548935641949898 21792961 116 17703796890617174766 22224240 67 16660363701336503498 23569914 2 17410440616958790368 23569943 247 10662452979791201276 24771293 8 18115023143326323732 2838139 119 18273208712033669316 34797466 226 18059862774726165798 4073 2 18187088399227380226 4098825 35 18342459223116720638 5104073 3 18113613452447718938 5385378 56 17603580803987297514 5758199 1 17821730546451193282 > 536.47 22.28 2.77 0.9 12.77 1.43 0.09 7.27 0.34 -2.86 0.23 0.55 -0.13 0.39 > 1143.364 > 300.4 > 2 5 10 $$$$