72677311 -OEChem-04262401023D 67 72 0 1 0 0 0 0 0999 V2000 6.2946 0.3681 -1.5486 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 3.8404 1.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 2.1857 0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5201 -5.2637 -1.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -1.1731 1.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 2.2476 0.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 -0.4642 -0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 0.0617 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 -0.8528 2.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 0.0260 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 1.4339 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 -0.5552 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 1.7769 0.4041 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2934 0.2938 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -1.8802 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -1.0336 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 3.4268 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 4.2106 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -1.7916 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 2.1995 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 5.6982 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 3.7670 -1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -3.1540 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 5.9279 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 5.0294 -2.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 -1.3547 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 -2.9079 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 -4.2779 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 -4.1550 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 -0.3243 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 -2.6825 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6427 -0.6216 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -2.9799 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 -1.9495 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 -5.0719 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -0.3229 3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -1.7143 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -0.1463 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 0.9183 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 1.3360 2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 1.9327 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 2.1797 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -1.7383 2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 -0.0410 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 4.1370 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 -0.1091 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 3.2215 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 1.5364 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 6.0232 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 6.2919 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 3.3108 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 3.0255 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 5.6147 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 6.9772 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 5.5016 -3.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 4.8210 -3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -3.2869 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 -2.7460 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 -5.2552 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4182 2.4630 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 0.7147 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -3.4942 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 -4.0137 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6174 -2.1807 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -4.4475 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 -4.6897 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 -6.0560 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 60 1 0 0 0 0 4 29 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 26 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 27 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 72677311 > 1 > 3 73 52 14 105 79 102 108 74 68 61 76 12 97 62 31 7 75 24 104 89 42 44 38 85 11 65 66 87 96 1 47 40 90 8 30 57 111 54 110 69 92 50 59 72 64 36 83 81 82 21 101 26 60 95 78 106 77 98 55 80 2 112 56 41 48 9 53 63 107 37 46 103 19 6 84 51 43 86 49 91 18 5 13 34 93 70 20 100 4 94 25 15 27 10 99 88 17 58 16 45 32 23 39 22 109 71 28 67 35 29 33 > 39 1 -0.19 10 0.21 11 0.3 12 -0.16 13 0.48 14 -0.33 16 0.41 17 0.57 18 0.06 19 -0.15 2 -0.57 20 0.28 23 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.19 33 -0.15 34 -0.15 35 0.28 4 -0.36 46 0.27 5 -0.69 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.03 8 0.16 9 0.21 > 8.2 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 18 21 22 24 25 rings 5 7 12 14 15 19 rings 6 15 19 23 27 28 29 rings 6 26 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F7BF00000003 > 99.701 > 66.157 > 10010297 198 17686929489173365259 10940486 97 18341050804745479297 11093857 51 17256218477391882272 11488393 25 17399801995423666930 12788726 201 18261667065625828642 13617811 41 18336256869191681167 13757389 114 18340780242959031541 13761468 95 18043249033402199350 13911987 19 18191855726963213013 140371 6 17977654643426754371 14251757 5 18339646629349044954 14790565 3 17983863280851901321 14840074 17 18117011978412248457 14910302 57 18272081640144002290 14955137 171 18262533549856107065 15463212 79 18262521364786423162 15484559 13 16819087254048633075 15575132 122 17899424086231545508 15968369 26 17185581963282989578 16628084 112 18122902032670528591 16991981 162 18261950726835858220 19958102 18 18125717881769395174 20775438 99 17620701371966933125 21716022 299 17908711978867990301 23559900 14 17835504300158249627 23576562 1 18262790900402391023 24180151 248 17756130543401944503 24771750 20 17253428414732776950 25019877 29 18052835649710328509 255183 451 17912361236692412703 26353 1 18336821009003686624 2835447 4 13394070760176197182 3388396 114 18045804501148619452 4017518 198 17044558061150810026 4394409 98 17114677216130771662 44344687 77 17330026953097015967 57527306 92 17459202793497674813 6608658 132 18187654544456692844 6700243 42 17700730412727238582 70251023 43 18051413173801065491 > 680.46 9.97 9.54 1.98 21.98 0.28 0.16 2.68 3.36 -13.98 7.82 -0.06 -0.89 -1.81 > 1495.506 > 373 > 2 5 10 $$$$