69964054 -OEChem-03282404133D 46 50 0 1 0 0 0 0 0999 V2000 4.1799 -0.6873 -0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 2.4262 0.8301 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6431 1.9360 -0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 -2.7263 0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 -0.2365 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 -0.6321 -1.5477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 -1.6918 0.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 1.5595 -1.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 1.0007 -1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 0.3440 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6451 1.0941 0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1543 1.0024 0.6800 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3520 -0.3993 0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8609 -1.0904 -0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4688 -1.4655 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 0.3525 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 -0.2050 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 -0.5658 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 -1.4258 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -0.4418 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -1.4622 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0604 -0.2209 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -0.0660 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1336 0.4284 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 1.7964 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 0.5635 2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0302 0.8130 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 0.9832 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 0.5772 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 1.1943 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 -0.4617 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -2.0306 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -1.5182 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3315 -1.2739 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -1.2342 -2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 -2.4882 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -2.1419 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 2.8585 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 1.8155 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 -0.7937 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 -0.2448 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0399 0.6342 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 -3.3886 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 2.7538 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 0.8724 3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8646 1.3150 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 8 16 2 0 0 0 0 8 25 1 0 0 0 0 9 17 1 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 69964054 > 0.8 > 1 87 90 60 48 8 33 14 24 11 84 62 74 17 31 45 83 70 94 3 77 64 47 69 12 76 85 15 91 79 63 16 49 40 75 38 30 65 13 89 21 61 57 37 6 86 34 92 93 20 4 36 9 41 26 78 39 29 51 7 80 53 54 2 88 67 56 19 82 68 59 35 81 72 73 25 18 71 42 27 66 46 5 58 32 23 50 44 22 10 52 28 43 55 > 37 1 -0.56 10 0.54 11 0.28 12 0.28 13 0.28 14 0.29 15 0.28 16 0.11 17 0.17 18 0.23 19 0.37 2 -0.68 20 -0.14 21 0.04 22 0.1 23 -0.15 24 -0.15 25 0.47 26 -0.15 27 -0.15 3 -0.68 37 0.15 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 5 0.05 6 -0.87 7 -0.57 8 -0.57 9 -0.62 > 4.6 > 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 cation 1 6 donor 3 5 7 21 cation 3 5 8 16 cation 3 8 9 25 cation 5 1 10 11 12 13 rings 5 5 7 16 18 21 rings 5 6 14 19 20 22 rings 6 20 22 23 24 26 27 rings 6 8 9 16 17 18 25 rings > 27 > 4 > 1 > 0 > 0 > 0 > 1 > 1 > 042B911600000001 > 81.4182 > 86.983 > 105312 117 14117801297777215645 10591671 39 15267342933905237405 11089746 13 17917989477842580649 11524674 6 17313106363242079051 117089 54 17027671851860504466 11796584 16 15068617201857794537 12107183 9 17128195827088310851 12236239 1 18273495680642718959 12403259 118 16486969613570949377 12422481 6 18335703806115513741 12596602 18 18341615949332503859 12616971 3 18342174466367913630 12633257 1 18201719556859006602 13140716 1 17897734394673060597 13288520 33 13551191104743730175 13533116 47 18409163286828738098 13583140 156 15647878461610971143 14341114 176 18113337505362656968 14341114 328 17918279752790601657 14739800 52 16988833956464716074 14840074 17 18334295383365532679 15183329 4 17632580460985324440 15209294 21 18130793369155627993 15238133 3 17131833140428049242 15348495 7 17895762910042046193 1577012 14 17918276462882452721 15788980 27 17095238142133765415 17980427 23 17632301203014039973 19489759 90 16558752321549822407 20511986 3 18059847351561779281 21033648 29 17969202551520666893 21130935 74 18408323293661647883 21267235 1 18114742634622191474 21682296 61 18191020110858179618 22182313 1 18115303358843473047 2303208 19 17095525080250958386 23081809 10 18201434804738022166 23522609 53 18270138905871611996 23559900 14 16660363688361625350 23569914 152 17037213374288504390 23569914 2 16339717411479211201 23569943 247 18191015712332108490 23845131 108 17400076379388883069 24771750 20 11957433675243950066 2838139 119 16056598716835482721 3472631 163 17203342070359915241 34797466 226 15482115001886016985 3633792 109 18200865181418084703 392239 28 18273218573416055921 397830 11 16154559838039666996 465052 167 16370729227445466690 5104073 3 18341890843965863618 5265222 85 14996582705943215298 59755656 215 16950564337621307322 6086070 43 18128793310244778133 > 507.27 15.91 1.92 1.68 3.2 0.01 -0.36 -0.12 -6.22 2.45 -0.02 -2.21 -0.3 -1.72 > 1128.356 > 269.8 > 2 5 10 $$$$