60188775 -OEChem-04192413543D 57 60 0 1 0 0 0 0 0999 V2000 5.6906 1.3431 0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -2.5893 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3097 1.6795 1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 0.3631 -0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 3.6359 -1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -0.6530 -0.7104 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1417 0.4871 -1.1123 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8952 1.4001 -0.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9081 -0.9258 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 0.3700 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 -1.4600 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1969 -0.7232 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -1.6561 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 0.3130 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 -1.6476 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2922 -0.6376 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 2.6403 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.6405 -1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 1.1099 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 -0.7972 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 0.9532 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -0.0004 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -0.1606 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 -0.2951 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1291 -0.4550 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8867 0.5334 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7455 -1.6175 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2607 0.3591 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1195 -1.7918 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8772 -0.8036 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 1.6666 2.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -1.1202 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 0.7714 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 1.5252 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 -1.6809 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0804 -0.7692 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 -2.4107 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3756 -1.5967 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1831 0.1620 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 -1.1861 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 -2.2269 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0779 -2.6645 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3310 -1.4934 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 0.3680 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2791 -0.8720 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -1.2581 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 1.8799 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -3.2146 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9737 -1.5431 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9504 1.5852 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1695 -2.3977 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8579 1.1248 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5996 -2.6969 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9471 -0.9392 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3621 2.6333 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 0.8802 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6597 1.5248 3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60188775 > 0.8 > 3 10 18 24 30 29 20 23 31 16 36 33 22 28 26 17 32 13 7 14 5 11 15 1 12 25 6 8 21 4 2 27 35 9 34 19 > 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396686700000003 > 82.7215 > 45.674 > 10 15 17704071828363127329 10162869 55 18201429299375893679 10299344 5 18407760339491795451 10533779 47 16845022233872835614 10625338 86 15123504779245705451 106641 1 17704069612160346959 11135926 11 18130496475484326239 11456790 92 17917990585495699000 11524674 6 15864071014524744955 11638347 137 18113338635382265091 11719270 70 18202285813821688966 13540713 5 18055624277691634342 13673619 4 17385438800557790700 13782708 43 17385435523012375059 13947934 56 18412826860110096437 14118638 360 8574444126964818735 14251764 18 18412826906558223325 14347424 109 18336263539402680804 14849402 71 18337673130790364116 15131766 46 17903076973054959405 15183329 4 11458416943475794495 15247644 1 16805601456688624210 15419008 145 18272649000311821472 1577012 14 17988357191096309884 15840311 113 17846777438844089664 19301679 30 18265892450800419270 20105231 36 18338235965386290894 2026 5 16444735062195185634 21150785 3 8502654813790142655 21267235 1 18410572869230107308 21315763 28 18408040732506019229 21781055 127 17417552258208442308 21792934 111 18060132142100794513 22149856 69 17059237903196176651 3178227 256 18333167267751534622 34797466 226 15357701882124126326 4073 2 18189623916206683379 4093350 32 16845292696896180350 4340502 62 18334294296907832655 9962374 69 18113612430319237966 > 610.4 28.3 2.31 1.42 22.2 1.25 -0.4 -9.04 -11.31 -1.9 0.14 -0.11 0.18 -3.22 > 1314.224 > 334.8 > 2 5 10 $$$$