57394349 -OEChem-05052405553D 53 56 0 1 0 0 0 0 0999 V2000 -7.2065 -4.3050 -0.6484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 0.7482 -0.6103 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 4.1148 0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 -4.8131 0.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 -3.8796 -0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 1.0994 -0.2472 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0915 2.4913 -1.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 1.5616 1.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 2.6861 -0.5262 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6169 3.3291 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 1.1870 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 2.4158 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1413 3.1227 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 -0.0805 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9645 -1.2914 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 -0.0634 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 3.0469 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -2.4854 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6594 -1.2575 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 -2.4686 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 2.2557 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 2.5202 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -3.7483 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 0.5820 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 3.7192 1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 -0.6030 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5362 -1.3650 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 -0.9860 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 -2.5098 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4424 -2.1308 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2580 -2.8926 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 2.9304 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 4.3650 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 3.3160 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 0.8068 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 0.6366 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 2.4531 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 2.7251 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 2.8563 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 4.2105 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 1.5948 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -1.3301 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 0.8565 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7082 -1.2441 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5219 -3.3742 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 4.6278 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3305 3.6791 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 3.7960 2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -5.6596 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8319 -1.1081 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8335 -0.4102 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1550 -3.0913 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1809 -2.4177 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 17 2 0 0 0 0 4 23 1 0 0 0 0 4 49 1 0 0 0 0 5 23 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 22 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 57394349 > 1 > 1 76 112 8 82 46 64 142 108 159 68 75 34 52 73 49 78 118 80 43 61 67 97 126 127 71 32 42 117 60 123 155 103 162 91 51 136 19 134 81 137 163 11 83 26 141 140 69 115 156 30 154 22 121 105 85 148 40 101 147 37 87 54 18 98 153 100 133 143 119 5 99 88 104 166 109 70 132 114 90 157 165 95 79 122 158 20 25 151 124 14 113 38 161 96 144 21 57 138 24 128 94 55 58 120 110 89 84 59 72 13 93 131 41 2 7 66 139 44 74 9 33 146 62 15 28 77 107 86 23 130 50 160 65 6 63 36 56 164 125 145 111 45 106 102 35 31 12 39 10 152 149 3 129 29 27 92 47 53 116 150 17 135 16 4 48 > 39 1 -0.18 11 0.37 12 0.37 13 0.3 14 0.1 15 -0.15 16 -0.15 17 0.71 18 0.09 19 -0.15 2 -0.08 20 -0.15 21 -0.05 22 0.05 23 0.63 24 0.33 25 0.18 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.18 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.5 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.84 7 -0.73 8 -0.57 > 8 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 4 5 23 anion 5 2 8 21 22 24 rings 5 6 9 10 11 12 rings 6 14 15 16 18 19 20 rings 6 26 27 28 29 30 31 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 036BC4AD00000001 > 84.8567 > 55.88 > 10075450 59 18056777450731815095 10556698 54 12036028948250904775 10571361 74 18268429208229368567 10622 236 18410571808062351365 10928967 22 17684379356272127154 11146346 40 17262689567447877975 11146346 77 17472132260173118731 11409948 35 18192147321653512447 117089 54 18410580612545296339 12107183 9 18123762945479106169 13553639 21 18260835886138662947 1361 2 18336265764179662674 13989917 61 18262801915891893427 14347332 77 18411138052313652417 14950920 106 17917709059254401840 15019793 15 18193272993024794154 15250474 111 18412267207452388068 15264996 154 18337405893625056718 15320467 1 18409450306065317994 15361156 5 17896900780371447612 15419008 145 18265038156041385570 15475509 35 18199748231453538025 15569901 51 18193837269875709675 16728300 4 18342174505840297623 16993427 108 18057882632037206823 17492 89 18409448051254479636 19301676 85 17759229701239113951 19301679 30 18411991277921638585 19303781 99 17387703700275105218 19315092 285 18131072670705353480 19319366 153 17835242624601212925 19841028 212 18263359343070616971 20028762 73 18411136952870615998 21197605 99 18411698820777433522 24893989 43 17841725302625281934 260245 28 18196649812061060623 373842 8 18336549437911077619 3886686 26 17910685258774599365 4435113 14 17387992012565613875 4756088 132 17757823434310423866 50009960 94 17896300464503193282 50080093 196 18262237699039145243 5104073 3 18202568367083610968 56633871 153 18193285091551859209 6058803 2 18265638570135147541 6201320 221 18196919171546673671 6201320 77 17534651458248687299 6201460 15 18339080389087405603 6431902 208 18408600336147095478 7970288 3 18339640169918594223 9555976 147 17917440774385559665 96874 4 18339358673329968599 > 611.13 20 6.98 1.18 7.35 2.36 0.06 23.45 1.88 -0.81 0.33 1.08 -0.63 -4.31 > 1304.711 > 342.6 > 2 5 10 $$$$