54747958 -OEChem-04262415173D 57 60 0 1 0 0 0 0 0999 V2000 4.6592 -3.0303 -1.1640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 1.1906 2.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -2.8669 -0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 2.2742 1.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 2.5538 -0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -1.4199 -1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 2.6657 0.5322 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 2.5337 0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7060 1.2699 -2.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -1.1876 1.6798 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4968 1.4063 -3.2617 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -0.8299 1.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8889 -0.9279 0.5361 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5224 -1.4116 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 0.7047 0.9922 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9863 -1.4053 0.6184 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9804 -1.4807 -0.4456 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9469 0.5717 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 1.2677 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 1.2566 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -0.8091 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -0.7571 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 0.5539 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 1.2867 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 0.5965 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 -1.3862 -1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4123 -1.3091 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 -2.0742 2.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 -1.4109 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 1.2417 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 1.1076 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -0.7497 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 0.5751 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 -1.1429 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -1.3443 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 -1.1520 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 -2.5075 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -2.4902 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 -0.2192 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -2.0642 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 -1.6936 -2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -0.3669 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 2.1539 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 -0.4573 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0924 -1.2532 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5322 -2.2778 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5914 -1.8852 3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 -1.8206 3.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 -3.1173 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.9253 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 2.9668 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 3.0019 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6866 -1.2458 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.0770 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 1.2493 -3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 1.7953 -4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6279 2.7870 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 43 1 0 0 0 0 3 17 1 0 0 0 0 3 50 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 39 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 29 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M CHG 1 10 1 M END > 54747958 > 0.8 > 1 5 2 4 3 > 40 1 -0.18 10 -0.96 11 -0.8 13 0.14 15 0.48 16 0.56 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 0.49 22 -0.14 23 0.03 24 0.05 25 0.03 27 0.5 28 0.5 29 0.18 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 39 0.45 4 -0.57 43 0.4 5 -0.53 50 0.4 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.57 > 2.6 > 17 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 21 23 rings 6 13 17 18 22 24 25 rings 6 22 25 29 30 32 33 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 132 > 0343633600000001 > 119.9739 > 86.411 > 11049842 53 16954183883039966529 11135926 11 18272654597582284508 11578080 2 17823137830781412564 11640471 11 14924488751128728085 12236239 1 16916796218318845499 12403259 415 18333731338353634692 12422481 6 16700637613660035958 12553582 1 17775560948861261203 12616971 3 17346884433867057246 12788726 201 17201635537518030609 13140716 1 17840876488211783154 13224815 77 17775006756688976210 13402501 40 18335988657042293387 13583140 156 18187359935290870194 13782708 43 18186804685829065762 13911987 19 18271806865025850380 14068700 675 15410026561973211765 14840074 17 17418380211374407404 15324884 4 18048012354255927913 17349148 13 18059857255761716538 200 152 17846775204500830728 20511986 3 17060624395062637355 21033648 144 18198900499672238398 21033648 29 18188197793057400036 21033650 10 16733275521562084620 21133665 82 13801730849309448503 21267235 1 18200612349293719770 22182313 1 18334855047494905472 22393880 68 18040993995399651506 23557571 272 17822012021047777309 23559900 14 18411974759372124632 23569914 152 17476338523075804719 23598288 3 17060065778842130105 238 59 18056732477516367485 3380486 145 18122634009356750747 4098825 35 18341041939996641613 46194498 28 18041283287011060900 463206 1 17987795357739628062 508706 21 17749382659303921157 5104073 3 18200323113289981114 581034 39 15554449574259554862 9849439 229 16591651766848107629 > 624.08 11.71 2.85 2.27 6.03 0.06 0.88 2.73 1.46 1.29 -0.16 -3.85 -0.37 3.35 > 1368.844 > 335.4 > 2 5 10 $$$$