53301275 -OEChem-05052413113D 60 64 0 1 0 0 0 0 0999 V2000 -2.0444 1.8583 -2.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -2.5607 0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 0.7393 -2.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 -3.7937 1.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -0.2728 -0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 1.0041 -0.4644 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7581 1.0196 -0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8090 -0.2658 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 2.2677 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.5906 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -0.2867 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 2.3174 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 -0.8153 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 -1.0535 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -1.4754 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 -1.4340 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 1.1690 -1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 -0.8676 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 -1.1070 -2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 -1.6515 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 1.5245 2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -0.3710 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 2.9903 2.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 -2.6071 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 2.1877 3.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 2.9165 3.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -1.5387 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 -2.6535 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 2.0872 -3.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 2.8585 -3.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 -3.7766 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 1.7469 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 0.7688 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 3.1883 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 2.2141 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 -1.8306 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -0.2329 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -0.5906 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -2.0828 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -1.3272 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 0.1535 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 -0.0998 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -1.7324 -3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -2.7071 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4064 -1.6115 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 1.0334 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 0.4762 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 3.5596 2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 -3.5000 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 2.1542 4.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 3.4328 4.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5577 -1.5065 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3965 1.1257 -4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 2.6645 -4.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 3.0512 -4.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 3.8148 -3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 2.3013 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1312 -3.0455 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 -3.6283 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0871 -4.7636 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 21 2 0 0 0 0 11 16 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 16 24 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 28 2 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 53301275 > 0.8 > 1 3 15 4 9 12 2 14 11 13 5 7 6 10 8 > 32 1 -0.43 10 -0.14 11 -0.14 12 -0.14 15 0.54 16 0.09 17 0.66 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.57 31 0.28 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 0.2 7 0.44 8 0.3 9 0.14 > 6.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 6 7 9 10 12 rings 6 10 12 21 23 25 26 rings 6 11 16 22 24 27 28 rings 6 5 6 7 11 15 16 rings 6 8 13 14 18 19 20 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D501B00000001 > 98.3215 > 40.903 > 10165383 225 18117559527251087413 10721379 63 12975530800451689979 107951 10 16764267318180230332 1100329 8 17986696807957719233 11443803 9 16951675896611321188 11578080 2 18336259136718571068 11582403 64 16541216240294468033 12082328 90 17843992277586792742 12156800 1 17533744252694599889 12160290 23 17197976298586167024 12788726 201 17914645871841454262 13140716 1 18129959943293792026 133893 2 16986286534347491040 14022347 108 17315911350168648315 14787075 74 17841712907391765305 14863182 85 16468119903931306822 15131766 46 15482373345060591458 15420108 30 16840504572891172690 15664445 248 17172648330542835013 15878777 1 12694469141566024405 16945 1 18336279954413835979 17980427 23 16343163380094726691 17980427 26 16840790441065753393 19319366 153 17120021954409739777 20600515 1 18197528223055881623 22149856 69 17104205566757547029 23419403 2 18199733903183753144 244849 19 18056169553876042773 266924 78 16966619165844242605 3380486 145 17560222717932761610 3552219 110 17904522728287280338 376196 1 16758240061889057329 469060 322 17316806206330281346 484985 159 18124897667638683938 497634 4 18195276393710091516 57527295 17 17769907139986499341 57527585 21 17846783984137222892 59755656 520 17765738835786952016 70251023 43 17130394978981775005 > 609.51 7.45 4.43 3.89 6.52 0.57 -3.54 -7.74 -2.22 -3.35 4.31 -3.52 3.52 5.21 > 1340.452 > 327.1 > 2 5 10 $$$$