59374314 -OEChem-04262418493D 54 57 0 1 0 0 0 0 0999 V2000 -3.5347 2.9278 -0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 -0.8831 -1.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -0.5573 -0.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 0.3374 0.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -2.5586 0.3816 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -0.3396 -1.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 0.2502 1.1207 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6055 2.7598 -0.0258 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1038 3.0038 1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 1.8914 1.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 1.3515 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 0.5218 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8727 -0.7255 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -1.7470 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 4.3002 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 -1.6426 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4865 -2.8634 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 -3.8274 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -3.6299 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 -0.5040 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -1.0683 -1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 0.1142 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 -0.3958 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 -1.0141 -1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4642 0.1683 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 0.2054 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6767 0.6657 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6581 1.2066 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 0.7826 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 1.2698 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 3.4730 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 3.9644 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9670 3.0383 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 1.9366 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 2.0443 2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 1.2408 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 1.1661 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 -0.2530 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 0.4300 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 4.3602 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 4.8353 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 4.7816 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 -2.9917 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 -4.7055 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 -4.3522 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 -1.5503 -2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 0.5621 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -1.4575 -2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 0.6856 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 -0.7759 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8338 0.6148 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5843 1.5785 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 0.8090 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1995 1.6873 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 5 19 2 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 6 50 1 0 0 0 0 7 26 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 59374314 > 1.2 > 1 49 110 122 4 26 50 77 104 62 90 124 24 68 108 130 106 117 92 133 132 102 70 65 94 113 109 10 57 3 125 80 60 53 29 59 127 66 83 64 107 136 28 105 88 82 33 15 45 71 75 96 9 138 18 120 100 55 69 123 129 19 42 22 35 87 61 17 91 140 114 93 2 6 58 48 126 95 44 86 12 40 47 41 52 84 30 135 25 23 38 79 112 54 43 37 137 139 67 21 103 7 98 111 56 72 97 76 5 20 131 81 115 141 31 134 89 8 39 101 63 36 14 99 118 16 32 27 73 142 34 51 85 46 119 13 121 116 74 78 11 128 > 40 1 -0.56 11 0.3 12 0.3 13 0.54 14 0.09 15 0.28 16 0.39 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 0.41 27 -0.15 28 -0.15 29 0.16 3 -0.17 30 -0.15 4 -0.66 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.6 7 -0.62 8 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 20 21 22 23 24 25 rings 6 4 8 9 10 11 12 rings 6 5 14 16 17 18 19 rings 6 7 26 27 28 29 30 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0389FAEA00000001 > 106.3403 > 55.872 > 10087517 78 18410571790508040109 10291535 26 18272376386363922763 10554248 39 15195298530134141828 10763959 59 17704076231369523544 11049842 53 17970375670583286238 11135609 201 18199198291652116257 11434127 23 18130791109808197373 12422481 6 17241607221846660722 12655364 131 16951107504918401515 13911987 19 16272210790414885262 14068700 675 17973163113233095871 14856354 85 18261677077247505398 14950920 106 16371592382448791481 15021287 119 16515686662934639118 15326921 28 18043512933384076516 15463212 79 18335141930468373275 15513586 35 18053108616051409380 15950262 2 16915108305010112513 18470217 77 18127118904006077043 19304671 126 17699288755267528629 21033648 29 18264500485705902501 21133410 221 17985522654394662104 22956985 138 17115505698010015715 23522609 53 17313967298147569404 2838139 119 17417812773533777768 3418910 222 17900555776250286292 4073 2 18411426129003399534 4144715 1 18338247076086201842 469060 322 18190488046567718977 4938544 92 18335701671796257800 5104073 3 18412831261787619034 5283173 99 18343305859922913568 6086070 43 16917054561150300010 6697151 62 17199966453635567342 7226269 152 18343023276496604424 9849439 229 18120372047919663065 9981440 41 18343589533818151139 > 579.85 17.36 4.22 1.78 36.44 0.31 0.06 11.64 4.23 -9.02 0.72 0.44 0.25 1.54 > 1251.536 > 313.9 > 2 5 10 $$$$