46947920 -OEChem-04262417043D 45 47 0 1 0 0 0 0 0999 V2000 8.2879 1.2318 -1.0515 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -3.3968 -1.6805 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -0.0879 0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -2.5655 2.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 -1.7766 0.2996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 -1.7181 -0.7618 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -0.5616 -0.5347 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 -0.7456 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 -2.2051 1.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1659 -0.3241 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 -2.4909 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 1.0370 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 -3.4145 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1590 1.1722 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 2.1615 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 -2.1707 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7579 2.4320 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6662 3.4213 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0116 3.5564 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 -0.7164 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 0.3219 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 0.3384 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 1.1771 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7529 1.2102 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 2.0488 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5036 2.0653 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -0.6145 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 -0.0520 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -2.8565 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9190 -1.0703 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 -0.3610 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 -2.4057 3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 -3.5645 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -4.0785 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7503 0.3039 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 2.0690 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8053 2.5374 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 4.2970 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4777 4.5373 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -2.1665 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 -1.1537 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9515 -0.3288 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 1.2249 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 2.7152 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2692 2.7499 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 20 2 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 46947920 > 1.2 > 1 62 107 128 139 193 116 174 45 85 79 124 187 164 115 113 97 134 170 91 101 20 150 123 58 110 152 75 109 2 18 137 108 178 125 117 28 34 145 160 166 133 176 142 86 49 48 67 33 148 19 165 185 98 83 132 12 159 183 121 47 191 78 36 71 111 95 60 122 119 129 179 59 146 184 6 69 147 118 70 8 143 112 158 37 180 106 156 88 127 196 68 50 141 120 66 171 73 43 167 4 168 154 114 93 189 135 26 126 65 14 46 169 181 94 186 29 173 76 15 53 81 55 144 153 17 72 7 99 89 163 103 192 3 105 182 74 32 39 11 188 90 51 140 172 64 100 10 162 31 5 194 61 44 82 149 138 27 130 197 136 157 96 177 23 92 190 35 56 104 175 195 40 52 25 57 42 161 131 80 54 16 21 155 9 84 13 151 77 22 24 63 102 30 38 41 87 > 39 1 -0.18 10 0.14 11 0.05 12 -0.14 13 -0.11 14 -0.15 15 -0.15 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.69 21 0.12 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 3 -0.57 32 0.36 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.49 7 -0.55 9 0.45 > 8 > 8 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 5 2 5 11 13 16 rings 6 12 14 15 17 18 19 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02CC5E5000000001 > 55.0121 > 40.64 > 10369192 42 18412825772919258325 105312 117 18341610438493999335 10864689 126 18271804597463388392 11409948 8 18261407646509190633 13631057 29 10231761076049127420 13911987 19 17775851207531785091 13947920 24 18342741801652042345 14251764 30 8430308052568243733 14347329 18 18341323440078368640 14429114 114 18122341277651149605 14647877 103 18187373142505027916 14904525 67 18190184684264608060 14919807 6 18340221713413188612 14950920 106 16444201982868219081 14951699 99 18186802469967974498 15198563 99 18055901346333398407 15604295 49 18267582606510868736 15803439 3 16988835064935316799 16120349 189 18335130961047910205 17899979 129 17914338974948219229 19053607 189 18196358243868662129 19438510 23 18261393317363783947 20501277 279 18412270524364457945 21033648 29 18272077344923531384 21401589 2 18261396607799206451 21859007 373 18410859828711445086 21927370 108 17978234086978810083 23522609 53 17169003321507283404 23569914 2 16984577837760156896 270888 7 18338233765729207557 2748736 6 18339068316192318613 2838139 119 18340478972567977775 3418910 222 17185875533256448712 376196 1 18265894645244143683 3862424 121 13181866304310127229 393628 179 18341315743687631233 393628 194 18408324367873301877 44249763 50 18058999726749149560 44802255 64 18202008775884058790 508706 21 18127960008978794875 5219985 13 18411979144132976215 57307002 19 17822566093895473941 6327066 14 18411134710886793989 7288768 16 18187643570989415479 7808743 9 18409442583961338035 9980921 52 10812495639490561937 9981440 41 18334861610875457875 > 514.99 21.1 4.71 1.37 22.51 0.94 -0.44 -25.73 1.94 -7.29 0.93 0.2 0.72 2.51 > 1071.267 > 294.6 > 2 5 10 $$$$