20910602 -OEChem-04192416333D 70 74 0 1 0 0 0 0 0999 V2000 -9.5279 3.7217 0.1693 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 -2.8651 0.5296 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 -4.1689 -0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 -3.6286 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -3.1580 1.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8317 3.2174 -2.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -2.9416 0.2742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -2.0406 -0.2199 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 -0.1604 -0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 2.9249 -0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -2.4434 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 -2.5101 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -3.2585 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 -2.0885 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 -2.8272 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 -2.9708 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 -2.4760 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 -0.6180 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 -1.1677 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 3.4249 1.1323 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5033 1.0723 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1995 -1.3860 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 0.0540 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 2.1853 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 1.5244 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -0.2680 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 -0.7203 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.6328 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 4.0925 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 0.7545 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 3.6686 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3502 1.5061 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9685 0.9203 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 5.1478 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3998 2.4234 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0182 1.8375 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2338 2.5891 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -1.4109 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -3.5371 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -1.8846 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -3.1484 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -4.3285 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -2.2079 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -1.0337 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -1.7953 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 -3.4777 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 -2.7405 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3692 -3.3826 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 -0.1455 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 -0.4666 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 4.1473 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 2.1007 2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 2.1862 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2281 -1.7667 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 -1.1691 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 1.1236 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -0.3538 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -0.5914 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 -1.4152 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 0.9431 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 3.4069 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 4.4153 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 4.9740 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 1.3901 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8185 0.3607 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 5.3352 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 5.6423 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 5.5836 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5581 3.0002 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6583 1.9587 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 16 2 0 0 0 0 6 31 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 30 1 0 0 0 0 10 20 1 0 0 0 0 10 25 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 33 36 2 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 M END > 20910602 > 1.2 > 3 23 10 20 67 5 18 60 57 87 71 13 74 31 63 34 76 14 64 30 83 52 9 29 27 15 11 21 36 16 75 44 25 66 80 41 1 55 58 24 7 56 85 72 48 33 28 8 47 61 86 73 46 40 35 2 39 59 37 50 32 17 42 49 43 51 79 70 69 78 54 84 65 77 22 12 19 82 38 53 45 6 62 81 4 68 26 > 41 1 -0.18 10 -0.48 11 0.06 14 0.36 15 0.36 16 0.57 17 0.3 18 0.3 19 -0.01 2 1.45 20 0.3 21 -0.14 22 0.37 23 0.37 24 0.14 25 0.12 26 -0.15 27 -0.15 28 -0.15 3 -0.57 30 0.1 31 0.57 32 -0.15 33 -0.15 34 0.06 35 -0.15 36 -0.15 37 0.18 4 -0.65 5 -0.65 58 0.15 59 0.15 6 -0.57 60 0.15 64 0.15 65 0.15 69 0.15 7 -0.85 70 0.15 8 -0.66 9 -0.84 > 9 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 5 10 20 21 24 25 rings 6 19 21 25 26 27 28 rings 6 30 32 33 35 36 37 rings 6 7 11 12 13 14 15 rings 6 8 9 17 18 22 23 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 013F120A00000003 > 104.2695 > 50.852 > 10556698 54 17631158878350411073 10673678 19 18272652346444720403 10675989 125 18409165537212519592 10864689 126 18200035178624804288 11115154 58 18265059042525192222 11374522 174 18261685864450179380 11386260 185 18128258891653700846 11505856 67 17979633760062563062 1200032 147 17750519645487069024 12047536 79 14490193808614921519 12061779 8 18042127716157454676 12124843 1 17987811846457019236 12539747 72 18186806885791123547 12925494 130 18412542141446952307 12975358 362 18269289993338934001 13944108 23 18410577275961725700 15001296 14 18409163307701882681 15064981 194 18271816747825407971 15082195 135 17917715651849553827 15347590 135 12468937424183714814 15357212 105 18336275625092381739 155225 6 18410015463573549933 15530120 55 17988351680664176191 16067689 134 18336554922574045061 16096371 109 18042119852510224867 19053607 189 18267015253661561848 19302320 297 18338514123566353475 19309040 13 18342457092570148270 20058555 10 18412261749171076681 20691028 202 18412821383330578731 20715895 44 18272647939744990842 20775438 99 11455883689965076094 21133410 62 18263379125341518170 21223535 225 17842554334798773292 21647283 7 18261117319039984057 22122407 14 18410863122877735515 23569914 152 17986417533111501028 27425 322 18259700103738269179 2748736 6 18412255147637401397 3711267 37 17702664334043910865 397830 11 18114475504778351451 4258327 124 18344148078025949091 42767 28 17987249987451229240 4408954 64 17099435919258338754 44555599 121 18271524183448289475 4756326 101 16843870084127998976 5109719 28 18340780307831862619 550186 72 17403731641207222070 58902169 19 17845640448809716135 5951187 136 18271535234204372862 6058803 2 18266435767894958458 6673363 416 17473834299723630310 6898599 12 18200589306794612335 > 723.76 24.89 7.09 1.6 52.36 3.06 -0.03 32.18 1.84 -7.83 0.97 -2.09 0.71 -2.73 > 1529.083 > 408.7 > 2 5 10 $$$$