60190464 -OEChem-03292400473D 70 75 0 1 0 0 0 0 0999 V2000 3.2769 1.1028 -1.7547 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7250 3.4909 -2.3657 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 2.1644 -2.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -0.1955 -2.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 -2.2951 3.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 2.6133 0.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 -6.8284 -1.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3358 4.7243 1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 0.8980 -0.6396 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 0.3914 1.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 -3.3018 0.9012 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 1.1528 0.9048 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -0.2118 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 0.0049 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 0.4007 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 0.6443 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -1.6797 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -1.9575 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 -0.9954 1.6299 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5399 -2.8713 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -3.8831 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 -1.2158 3.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 1.4792 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -3.2201 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 1.7137 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -5.2195 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -4.5531 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 -5.5371 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 2.9934 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 0.9162 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 1.7500 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 3.4756 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 1.3987 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6783 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2001 1.2988 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5221 2.7892 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 -7.7904 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 1.8866 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4828 3.3770 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8022 2.9256 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 5.4860 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 0.5383 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 -0.8678 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -0.3108 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 1.2167 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 0.3689 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 1.7074 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 -1.1620 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 -3.7951 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -0.3320 3.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 -1.4394 3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 -2.4737 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -5.9364 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 -4.8139 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 0.3867 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -2.4147 4.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 3.5707 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 -0.0847 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5068 0.7777 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 3.0485 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4927 0.4898 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 3.1646 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 -8.7616 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 -7.5852 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -7.8811 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1882 1.5358 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2038 4.1824 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 6.4511 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 5.0123 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 5.6955 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 40 1 0 0 0 0 5 22 1 0 0 0 0 5 56 1 0 0 0 0 6 23 2 0 0 0 0 7 28 1 0 0 0 0 7 37 1 0 0 0 0 8 32 1 0 0 0 0 8 41 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 49 1 0 0 0 0 12 23 1 0 0 0 0 12 31 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 29 32 2 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 38 1 0 0 0 0 35 61 1 0 0 0 0 36 39 2 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > 60190464 > 1 > 2 93 58 54 57 33 48 98 4 78 51 63 38 24 68 94 113 61 74 90 55 95 62 34 14 32 1 53 44 43 11 67 26 47 86 72 15 60 52 42 84 107 99 71 49 85 10 103 27 29 50 88 109 83 37 105 40 102 92 8 18 5 59 19 20 35 64 73 100 30 101 89 28 36 39 76 21 106 87 31 112 16 69 79 23 77 110 81 80 96 97 75 12 56 66 82 7 65 91 108 104 46 17 25 3 22 41 70 111 13 9 45 6 > 54 1 1.45 10 -0.66 11 0.03 12 -0.55 13 0.16 14 0.31 15 0.31 16 0.3 17 -0.16 18 -0.33 19 0.48 2 -0.19 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.01 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 0.12 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 -0.15 39 -0.15 4 -0.65 40 0.19 41 0.28 49 0.27 5 -0.68 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.36 8 -0.36 9 -0.75 > 9.2 > 16 1 11 cation 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 9 13 14 15 rings 5 11 17 18 20 21 rings 6 10 13 16 17 18 19 rings 6 20 21 24 26 27 28 rings 6 25 29 30 32 33 34 rings 6 31 35 36 38 39 40 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966F0000000002 > 116.7528 > 81.402 > 10256941 240 18338524169431262988 10290309 65 18269014122892727480 10319688 77 17185878835506395138 10653451 467 18116992174977046358 10673678 19 18411133606742659883 10675989 125 18269280066661268136 11720765 8 17834671596151176951 13692114 37 18334853952500057909 14394314 77 17259910040606720874 14415360 78 18058458775676761337 15082195 135 18194967327484149499 15264996 151 16824451806284141586 15950262 2 15434879944135124782 16114785 44 18197772421837181999 19304144 158 18187358810626870597 19319366 153 18272363136036172629 20775438 99 18263637373906004127 21304303 282 18269262637768754158 21859007 373 18333733545904086492 376196 1 18333170557021010339 4015057 19 17760109327536912259 4017518 198 18411145702093837278 4366758 6 18341323427747380120 45266715 3 18271529702238834284 508180 173 17105385264743664321 6004065 56 18050003290588149878 6371380 46 18341062835381477190 6695519 79 18197521656304139923 9981440 41 18336554892735198251 > 785.2 15.41 10.18 2.19 9.55 20.14 0.56 -31.94 -4.21 -4.08 -3.39 1.71 -0.17 5.74 > 1709.672 > 434.7 > 2 5 10 $$$$