68739612 -OEChem-04192422333D 66 69 0 0 0 0 0 0 0999 V2000 -4.0502 -1.2756 -0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 -2.0222 -1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0762 2.7606 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -1.1799 0.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -1.3381 0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -1.4246 -1.2221 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 -0.9534 0.5466 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -2.3434 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 -0.5805 1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 -1.9889 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -0.1981 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -0.7470 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -1.3832 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 0.4464 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 0.7703 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 -1.3824 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -1.4269 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 0.1868 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 1.6523 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 -1.4703 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 -1.4672 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7177 0.4794 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8954 1.3764 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 1.9543 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2391 -1.5175 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8454 -0.0987 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1956 1.6687 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4819 -0.9019 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9922 0.3672 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1299 0.2032 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3047 1.0852 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5713 1.6337 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7163 3.9783 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2809 5.1369 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 -3.1199 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -2.7416 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 0.2980 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -1.3317 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 -2.9115 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -1.3117 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 0.6370 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 0.1507 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 1.3083 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 0.2341 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -1.3702 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 -0.5038 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 -1.4574 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6269 2.1115 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -1.4956 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8805 2.6461 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7327 -0.7909 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -1.7786 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8532 -0.9681 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3559 2.3553 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 -0.5018 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6325 0.4182 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0866 0.3335 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9937 -0.2508 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3049 1.3197 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4790 1.7046 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9736 1.6258 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 4.0628 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1211 3.9971 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3712 5.0618 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8953 5.1262 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0220 6.0925 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 25 2 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 21 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 7 55 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 50 1 0 0 0 0 26 30 1 0 0 0 0 26 51 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 68739612 > 1.2 > 6 36 57 139 81 55 116 90 76 27 122 74 109 131 75 46 56 51 24 137 115 100 98 124 45 121 23 44 138 67 49 69 70 97 125 128 77 7 144 102 93 42 95 39 12 30 63 78 43 8 142 127 9 60 110 3 38 80 33 143 18 26 130 41 89 37 108 20 92 40 123 10 34 72 71 114 113 28 135 119 48 96 83 129 105 1 58 29 140 86 53 59 16 94 107 141 134 5 146 111 87 136 22 118 66 13 120 50 19 54 85 132 112 145 35 14 126 99 68 2 84 31 79 21 73 82 47 62 15 61 104 64 133 52 11 101 117 17 88 25 65 103 91 32 106 4 > 41 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.41 14 0.2 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.16 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.3 3 -0.56 30 -0.15 31 -0.15 32 0.28 33 0.28 4 -0.66 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 54 0.15 55 0.37 58 0.15 59 0.15 6 -0.62 7 -0.73 8 0.3 9 0.3 > 12.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 3 5 6 13 cation 6 15 18 19 22 23 24 rings 6 22 23 26 27 30 31 rings 6 4 5 8 9 10 11 rings 6 6 13 16 17 20 21 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0418E21C00000006 > 95.8342 > 45.698 > 10 15 18260546685295656771 10076449 9 16702017548714797995 10209105 3 9079125448665569161 10299344 5 14476951260995331783 10533779 1 18129658751563473584 10674148 151 12822999903949938807 11135609 127 18342455963900700726 11211813 74 18413108377588463912 11578821 258 18411700989282705080 13740195 50 18113620097432038515 14117953 113 14764626421675179490 14251764 46 18341612581640598675 14279260 333 8502657005283955147 14344974 52 18411416224645037803 14617042 71 18410014364468253384 15183329 4 16773225190353073687 15604295 49 18334855017800049405 15840311 113 18335706036163564726 16728433 110 18409450280891074105 16993089 31 10663831775851200448 17686467 74 17749393663981090045 1818759 1 11671776074685317799 20105231 36 10015571823574897253 20501277 180 17988639770603108168 20771845 171 17131561553421089790 21057603 308 17844536703094123936 21362267 2 18335689559857751380 21585482 111 18338237193878845316 21792934 111 17458064855007868564 22224240 67 14779557760032857435 249057 3 18131066030981019851 335352 9 17346875637826964547 3711267 37 18341059540134713265 4258327 124 18059579122322342106 437795 160 17385731330775111635 439807 62 8430314641585990136 4403749 210 18336270149104688058 45270241 37 18343587326848370766 5028188 123 17988918956799079357 9937071 3 9871747984288853204 > 662.17 41.45 3.59 1.21 0.64 5.55 -0.06 37.11 -0.96 13.76 -0.62 -0.43 -0.23 2.13 > 1407.548 > 367.1 > 2 5 10 $$$$