4488255 -OEChem-06191322173D 52 55 0 1 0 0 0 0 0999 V2000 6.7979 -2.2853 -0.2224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0443 -0.1309 -1.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 -1.9390 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 2.8683 1.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -1.0661 -0.5171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -0.5360 0.6211 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2861 0.9162 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 1.9479 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 1.5133 2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 3.1625 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -0.9147 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 1.9651 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 0.9331 3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 4.3984 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 -0.3430 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -1.8119 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -1.3488 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 3.1937 -2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 4.3905 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 -0.6877 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -2.1565 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -1.5944 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -1.8605 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 -1.1398 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 -2.1475 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 -1.4269 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1161 -1.9308 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 1.0925 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4968 -3.0616 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 -1.0624 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 3.5573 2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -1.1946 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 1.0539 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 0.4616 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 0.1745 3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 1.6928 4.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 5.3306 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 0.3405 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -2.2568 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 3.2132 -3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 5.3334 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -2.8629 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -2.0358 -2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -0.7373 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 -2.5396 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 -1.2504 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 0.9537 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2662 1.4054 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 1.8733 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 -3.9666 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -2.8835 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5808 -3.2045 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 22 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 4488255 > 0.8 > 1 106 127 92 70 108 101 83 125 82 107 40 91 97 63 112 130 126 124 120 118 73 102 105 132 129 26 128 87 54 116 111 113 122 131 65 84 59 4 110 123 133 42 134 115 94 109 30 119 103 27 45 117 64 48 53 44 86 93 95 25 51 72 71 69 81 74 24 50 104 98 66 100 99 17 10 29 62 37 31 41 55 76 38 96 11 80 60 22 78 90 39 75 3 89 52 67 85 28 68 2 15 47 20 58 16 13 19 43 36 114 14 79 8 121 18 61 23 56 34 46 12 9 57 135 77 49 88 35 6 21 33 32 7 5 > 41 1 -0.18 10 -0.15 11 -0.14 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.28 29 0.28 3 -0.36 31 0.27 32 0.4 33 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.87 6 0.69 7 -0.18 9 -0.33 > 6 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 5 4 7 8 9 10 rings 6 11 15 16 20 21 22 rings 6 17 23 24 25 26 27 rings 6 8 10 12 14 18 19 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00447C3F00000001 > 104.0266 > 50.842 > 10165383 225 17186470343097982481 10721379 63 18122927561491191341 10930396 42 18193808593085112522 11007060 377 8069156909858683726 11045515 52 18335144163413471676 11101153 10 18335719230503616828 11488393 25 17974020727431988400 11578080 2 14637449223347661308 12166972 35 18341617065612894323 12788726 201 17972029250097358674 13134695 92 17988638644545423177 133893 2 18048065100500935096 13540713 4 17462008966679432339 13544653 18 17918272030523896682 13681431 1 18340214088822792280 15775530 1 17684107033280550163 15878777 1 17170644754180162744 16992727 255 17823978918543600821 17357779 13 18201430333856421266 17899979 19 18044101370538413724 1813 80 18343032089906788502 18365409 1 17912651207573480977 20600515 1 18341348720403766798 21304303 282 17540511549448325284 21927370 108 18264512631957675546 22224240 67 8502359067006437847 23419403 2 17842805946298149824 23559900 14 18189608514227242895 249057 3 18342734110267623455 255183 313 17836384652078174721 283562 15 18264491689797542266 3027735 51 18051130285384514182 3298306 158 17829905569938154300 4280585 95 18334850585377124390 46194498 28 18190174788210798207 469060 322 18264501593896648602 5081480 168 18335689573000128957 59755656 520 17264977191381953632 81228 2 18123204406603764090 9925002 15 18123499140044946840 > 576.98 10.26 5.09 2.21 4.48 6.34 1.27 -15.27 -3.99 0.04 -1.29 -0.17 1.25 0.64 > 1257.291 > 317.6 > 2 5 10 $$$$