51752962 -OEChem-05142409543D 68 71 0 1 0 0 0 0 0999 V2000 -0.2819 -1.2864 1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -3.4844 -1.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 0.9058 0.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 -0.9353 0.6393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 -0.5929 -0.9904 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1295 -1.3189 1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 -0.1238 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 -1.9583 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 0.8912 2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 -0.9403 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6526 0.2334 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 -0.4520 -0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0847 -0.9514 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 0.9710 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 -1.5264 -2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 1.4296 -2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 0.1187 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 1.8299 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7707 2.7469 -2.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 -0.1254 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -2.9313 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 3.1473 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 3.6058 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 0.5292 -3.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 0.6983 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 -3.8202 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3586 5.0150 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 -4.9948 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4598 1.9614 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 0.1968 1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 -4.7400 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 2.7227 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 0.9580 2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6552 2.2210 2.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -2.0701 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 0.3773 2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -0.4899 3.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 -2.7528 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 -2.4322 2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 1.6791 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 1.3792 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 -0.5688 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4981 -1.4326 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3485 0.9742 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 -0.1190 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.6020 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 -1.1334 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -1.5222 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 -1.2157 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 1.5218 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 3.1105 -3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 0.1241 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -1.1869 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 3.8066 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 0.9944 -4.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 -0.4108 -3.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 0.3401 -3.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -3.6453 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 5.4019 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 5.0893 -2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 5.6535 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -5.9122 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 2.3645 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 -0.7848 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -5.3163 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 3.7063 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 0.5677 3.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2884 2.8138 2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 46 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 18 22 2 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 31 2 0 0 0 0 28 62 1 0 0 0 0 29 32 1 0 0 0 0 29 63 1 0 0 0 0 30 33 2 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 51752962 > 1.2 > 1 71 40 35 38 25 6 82 77 80 8 79 68 48 41 60 37 21 55 84 70 67 27 7 43 83 46 18 53 2 66 85 50 58 64 59 22 61 81 15 45 52 28 56 20 54 23 3 36 76 69 29 17 14 12 63 65 30 4 26 24 10 62 75 32 42 44 72 39 16 34 11 51 74 78 47 5 57 49 33 31 9 19 13 73 > 41 1 -0.57 12 0.5 13 0.57 14 -0.14 15 0.48 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.28 20 0.2 21 -0.04 22 -0.15 23 -0.14 24 0.14 25 -0.14 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 -0.15 4 -0.73 46 0.37 5 -0.66 50 0.15 51 0.15 54 0.15 58 0.15 6 0.3 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 5 2 21 26 28 31 rings 6 14 16 18 19 22 23 rings 6 25 29 30 32 33 34 rings 6 6 7 8 9 10 11 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315B00200000001 > 78.3323 > 40.603 > 10074138 170 17982720072506735842 10165383 225 18198370458000897510 11297750 10 18047205054885867719 11578080 2 17903098654259696252 11763715 3 15357991014389008126 11991303 11 13758359998780770629 12160290 23 17097225926529691629 12422481 6 18260552229269741185 12549972 3 17903640678905714644 12608794 3 18055617650193768312 12788726 201 17532110386958524116 12977781 61 18117269260159622135 12988421 55 18059275661434300602 13149001 5 17615126581562436487 133893 2 17557967473487142638 13583140 156 18054233120035092502 15131766 46 17414425397495331728 15420108 30 17760950818650725781 15775530 1 18118687616878776135 15815584 197 18056755422033489886 17980427 23 18120948462558419779 18365409 1 17699857516738988951 18393751 57 18269837690923658594 20600515 1 17386300903473059875 21033648 29 17985851412480782363 229495 10 18130506310710863719 23419403 2 18051704243359889559 244849 19 18121780526002610999 3380486 145 17540229361317594132 376196 1 17468146173912473428 469060 322 18270101535307831229 5171179 24 18050008796746662427 552612 73 18121519976296723956 621550 34 18411991242765347503 6523845 18 18272097102237394308 6691757 9 17843370065394870626 7288768 16 17702945967253623362 7399639 24 18410858754516024366 9658208 31 17465110336461500845 9981440 41 18051940737392080828 > 672.13 10.37 5.89 3.28 4.12 3.11 0.34 -5.03 -11.8 1.32 4.21 -1.61 -1.15 5.12 > 1437.085 > 370.6 > 2 5 10 $$$$