56338551 -OEChem-04242419413D 51 53 0 0 0 0 0 0 0999 V2000 2.6109 1.3197 1.5867 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -2.0731 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1406 -0.6321 -1.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 -1.5110 0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0809 -1.3116 -0.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 0.7875 -0.6944 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3245 0.4509 0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 -1.1243 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -1.3107 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 0.2724 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -0.7832 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 -2.1881 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -2.1592 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 2.5963 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 2.1200 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 -1.5240 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -2.7659 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 3.9238 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 3.0056 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -2.1018 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -1.4951 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 -2.7373 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 -1.0255 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 4.7794 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 4.3283 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 -0.9491 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6782 -0.6467 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5830 0.9513 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3867 1.8038 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -2.3766 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 -0.8294 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 0.2953 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -1.2946 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -3.1920 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 -1.0618 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -3.2639 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 4.2828 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 2.6636 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 -1.0169 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -3.2109 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 5.8108 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 5.0082 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 -0.0401 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 -1.1716 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2351 0.1017 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0463 1.5387 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9004 0.9371 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1037 -0.7878 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7285 2.6533 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9349 1.2277 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3472 2.1934 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 48 1 0 0 0 0 4 23 2 0 0 0 0 5 27 2 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 23 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 56338551 > 1 > 1 18 67 47 61 16 39 36 84 74 75 10 42 45 66 87 21 19 43 33 76 83 34 49 50 4 56 28 41 65 7 80 77 20 27 88 85 29 2 53 70 11 30 63 60 54 8 55 32 23 48 59 35 91 69 38 44 58 81 40 51 57 31 82 68 46 86 22 89 26 14 3 71 5 15 78 12 24 73 25 52 9 90 6 64 62 17 92 79 13 72 37 > 39 1 -0.08 10 0.33 11 0.06 12 -0.18 13 0.03 14 0.04 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 0.34 27 0.57 28 0.3 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 47 0.37 48 0.5 5 -0.57 6 -0.57 7 -0.73 8 -0.09 9 0.14 > 10 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 3 4 23 anion 5 1 6 10 14 15 rings 6 13 16 17 20 21 22 rings 6 14 15 18 19 24 25 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 035BA87700000001 > 69.8129 > 50.883 > 10763959 59 18409729586545153963 11421498 54 11819261261542614974 11621639 179 18334851731785954436 12166972 35 18200594812541473283 12664476 115 18187087244323535449 12788726 201 18261674780078448538 13590594 115 18410018736217037688 13726171 33 14924486564473852807 14068700 675 18060140937771570480 14117953 113 18341049636577938501 14251764 38 18192427696558341251 14400156 260 18261108548195013352 15198563 99 18267603329474364972 15347590 135 11386365937285248623 15439362 3 18050006885549551680 15849732 13 17917712409339207974 16087824 20 18337955576276351885 16988056 13 18338513170115534764 18335252 114 18412255117678528279 18681886 176 18343858939978718027 20238998 120 18342460361668202288 20715895 44 18342451552647573499 21133410 127 17682672175782634261 21285901 2 18058745602462394486 21475661 188 18260824947515095075 21860390 5 18342464746465477071 23559900 14 18268146637776891643 23576562 1 18268430320372509215 249057 3 18343302578821580983 283562 15 18335146346111848730 3103668 31 18264207998280168396 340366 18 18200879603117138614 4144715 1 18044098088302262859 46939830 39 17968105230458289077 508180 173 18409454695473740297 6086070 43 18409729607988809579 > 567.22 16.23 5.31 1.29 18.16 7.23 0 -4 4.83 -1.32 0.17 -0.51 0.33 1.17 > 1193.861 > 320 > 2 5 10 $$$$