60193761 -OEChem-04262414473D 71 76 0 1 0 0 0 0 0999 V2000 -8.1267 0.5842 -0.8337 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 0.9963 -1.6919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 3.6760 -0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 0.0663 -2.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 -6.1252 1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 0.5169 -1.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 1.3815 -0.8802 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -2.1809 0.1944 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 1.0860 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 0.2800 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 0.0364 -2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 0.9680 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 1.2099 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -0.9952 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -0.9673 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 0.1684 -0.5204 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6049 -2.2456 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 2.6643 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 -2.9787 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 2.7865 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -0.1286 -1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 0.5228 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 4.1737 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 2.6404 2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -2.8485 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 4.9496 1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 3.9030 2.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 -2.5653 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 -4.2829 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -4.1518 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -4.8575 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7794 1.2533 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8086 0.8271 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 1.8451 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -6.7958 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 0.9925 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 2.0108 2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4391 1.5843 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -0.9952 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 0.6785 -3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 2.0591 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 0.5493 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 0.7760 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 2.1768 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 0.3364 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 2.0783 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0419 -0.3194 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -0.9955 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 4.6852 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 4.0862 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 1.7477 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 2.5522 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -2.3213 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 5.8013 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 5.3242 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 4.1917 3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 3.7420 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -3.1563 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 -1.6839 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -3.1553 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 -4.7880 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -4.6106 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 1.4253 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 0.7910 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 0.3610 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 2.1817 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -6.9476 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -6.2889 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -7.7897 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6441 2.4716 2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4745 1.7132 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 21 1 0 0 0 0 2 64 1 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 31 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 28 1 0 0 0 0 9 22 1 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 19 29 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 30 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 33 65 1 0 0 0 0 34 37 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > 60193761 > 1 > 1 99 7 85 42 46 47 67 43 81 25 53 77 68 103 72 78 44 69 32 48 79 23 86 19 74 34 73 22 80 38 58 70 54 100 101 31 66 93 29 36 45 87 15 89 90 63 6 75 14 11 76 35 39 98 8 65 64 56 27 102 33 26 49 24 20 83 94 51 97 91 92 4 96 52 30 95 41 13 60 3 62 71 16 28 9 40 88 57 10 18 82 12 61 50 21 55 37 84 5 2 59 17 > 42 1 -0.19 10 0.16 11 0.22 12 0.22 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.57 19 -0.15 2 -0.68 20 0.06 21 0.28 22 0.69 25 -0.15 28 0.26 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.12 33 -0.15 34 -0.15 35 0.28 36 0.19 37 -0.15 38 -0.15 4 -0.57 5 -0.36 53 0.15 6 -0.51 61 0.15 62 0.15 63 0.37 64 0.4 65 0.15 66 0.15 7 -0.66 70 0.15 71 0.15 8 0.05 9 -0.55 > 9.2 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 9 donor 4 6 10 11 12 rings 5 20 23 24 26 27 rings 5 8 14 15 17 19 rings 6 17 19 25 29 30 31 rings 6 32 33 34 36 37 38 rings 6 7 10 13 14 15 16 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967BE100000001 > 109.9109 > 66.159 > 10165383 225 18260840306408050748 10258939 38 16444200690621289710 11070050 100 18412541028839484649 11399510 152 18118710767940010289 11578080 2 18267591397775257912 12522641 24 18340772521093175601 13140716 1 18408317795897598582 13540713 4 17911249622442252516 13692114 37 18262235650766707291 13835254 42 17619074266503995346 13955234 65 18337391531063637051 14400156 188 18192159191761444611 14565420 104 18341890822870867361 14705955 166 17404567270624113648 14849402 71 18341892974707485520 14910700 183 18335411327733882018 15142526 21 18270962452907221729 16096371 109 18410004408644118233 16114785 44 18051690237693499059 19319366 153 18342171176982101637 1979834 28 18041008327937646725 21033648 29 18265338476469011408 21049683 118 18266724943551469104 22223350 30 18262508330161572290 22899556 56 17766263655300385944 23845131 108 18337388369561460235 244849 19 17770236152373431204 2747138 104 17326600415736408898 3178227 256 18189621549147083070 376196 1 18059857324011916068 3886686 26 17902192867970869170 4408954 87 17981067494004593467 4561138 5 18198339556044369921 57527358 35 15909623811054553178 6376802 137 17190075650083611279 653340 110 18049725423098812802 6697151 62 17761469423746888957 7288768 16 18126837416239461701 79837 15 18122054570612364656 86090 222 17098083558632348851 9658208 31 18266470982404340148 9777508 108 18120941860829526382 9896288 288 17760920046074882024 > 731.35 14.48 8.32 2.07 35.34 12.33 0.31 -17.91 3.43 -10.74 7.29 -0.57 -1.22 0.26 > 1604.829 > 400.1 > 2 5 10 $$$$