60550036 -OEChem-04242413243D 42 44 0 1 0 0 0 0 0999 V2000 -6.8930 -2.2038 -1.0422 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.3157 0.0327 -0.3723 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 0.8517 -1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -1.3682 0.9566 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 -0.6626 -1.0527 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 1.0926 0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 1.0670 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 0.9452 0.8797 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 1.0353 -1.0111 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6677 0.5129 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 -0.8815 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 0.2116 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 2.4178 -1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 0.9947 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -1.9106 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7226 0.2998 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 1.0301 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4728 -1.8067 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6746 -0.7219 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 -0.2663 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -0.1856 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9198 -1.2521 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 0.9549 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2817 -1.1782 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 1.0289 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0078 -0.0376 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 0.3505 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 -1.2662 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 1.2379 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 3.1821 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 2.3961 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 2.7322 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 -2.7515 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8887 1.1385 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 0.1959 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 1.9771 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2288 -2.5856 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 -0.6690 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 1.8154 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 -2.1478 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 1.7940 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9394 1.9138 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 26 1 0 0 0 0 3 14 2 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 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 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 M END > 60550036 > 1 > 1 121 24 30 11 110 106 86 64 13 59 83 92 100 127 77 119 128 84 132 5 27 85 95 126 54 81 49 117 98 68 90 75 45 131 46 6 57 115 18 139 103 113 97 9 43 130 136 40 52 12 61 123 125 14 56 23 78 7 96 79 129 102 51 41 26 50 122 17 58 25 105 16 72 109 42 89 93 80 107 39 3 137 37 31 138 76 99 15 19 111 104 82 101 116 124 114 87 140 33 112 62 48 134 120 94 67 63 38 53 55 21 91 65 71 73 44 108 34 66 29 135 4 35 10 22 2 118 32 60 133 88 20 70 69 47 28 36 8 74 > 35 1 -0.19 10 0.01 11 -0.15 12 0.23 14 0.57 15 -0.15 16 -0.15 17 0.36 18 -0.15 19 -0.15 2 -0.19 20 0.54 21 0.09 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 0.19 28 0.27 29 0.37 3 -0.57 33 0.15 34 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.03 6 -0.73 7 -0.57 8 -0.73 9 0.48 > 7 > 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 8 donor 3 5 7 10 cation 5 5 7 10 11 12 rings 6 11 12 15 16 18 19 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 039BEB9400000001 > 48.7351 > 45.778 > 10 15 16200429182997243904 10162869 55 13901894614847179089 106641 1 15913322507291165336 10670039 82 14851877037452821215 10981352 41 18339078178213086458 11638347 137 17132119013762520102 11719270 70 17846502521549262870 11724838 91 14261627339769221664 11991303 11 14996292456685650523 12516196 113 17918276454303275688 12592606 108 18113338626075113755 12643181 29 17385726915395899970 12730499 353 11312063145341752652 13177829 20 17346595288178742498 13533116 47 18411704313750325016 13668630 136 18186802495622019747 13885169 127 18411980222322825921 13914758 101 18334577915194465177 14216079 64 18187363195350220474 14251752 14 15430033253655140460 14251757 52 10665228159448881342 14251764 18 18343021107559082300 14294032 229 15937803013731184773 14347424 109 18409728483081735992 14461889 52 13973964324338743236 14856354 85 12613041595999868561 15119646 104 17822568318244856186 15183329 4 17312821571769347657 15188451 53 18342176648738749384 15419008 91 18268973363100298192 15690457 1 18272647952344750591 1768 124 18272369742282111710 18222031 100 18040725749502318372 20028762 73 18341615902236101958 2026 5 18335420175577982187 20567600 234 16056879139566349864 21344244 78 18131066031546042768 22224240 67 14045739322450431964 23081809 10 18339092565551388949 23559900 14 17896325881513066657 249057 25 18271258178559547169 2747138 104 13038911074867240967 28498 318 17895192181823606541 29717793 49 18113341924915848156 3004659 81 18333170578527683328 3014063 24 18409729548011897446 3103668 31 17459179695332753093 3383291 50 18336834181790729747 4107672 100 12973891420572971329 445580 37 13118275958943501591 5085150 59 18131633400340290471 54076057 255 11674880017490946710 559249 180 18412827993354007407 5758199 1 11312056551954744157 59682541 35 13614234906535872767 59682541 52 12829487009932126752 59755656 215 17313383401010780474 6438161 24 18412261748828178819 6441014 3 16548645344449114670 9689198 14 7853573525879582635 99344 41 18272652316406381703 > 488.86 25.94 1.86 1.21 6.54 0.12 -0.09 11.97 1.56 -0.73 -0.61 -0.58 -0.26 -1.15 > 1060.085 > 267.9 > 2 5 10 $$$$