14718004 -OEChem-04242418173D 66 69 0 0 0 0 0 0 0999 V2000 2.7237 -3.9904 0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 -2.0858 2.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.9515 -1.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5168 -1.2178 2.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 -0.3237 -0.1722 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -0.8008 0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -4.6922 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 -4.4309 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 -3.7392 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 -3.0467 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -2.4417 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 -2.9288 1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 0.7501 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 0.5166 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 1.9402 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 1.1626 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -1.5586 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 -1.5617 1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 2.1268 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 0.5105 -2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 0.6002 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 1.1697 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 2.9802 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 2.4616 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 1.6401 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 2.4685 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 2.8300 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 3.1144 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 3.1590 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 0.6373 -2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 1.2739 2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 -0.2440 -3.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 3.3384 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 0.0101 -3.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 1.4533 2.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 -0.8713 -4.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 2.4857 2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 -0.7442 -4.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -4.5935 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 -5.7149 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -5.1815 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -4.5233 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 -1.9024 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -2.6957 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 -3.6325 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -3.2500 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.1589 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -1.2329 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 -0.2827 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 0.7489 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 3.9146 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 2.9817 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 1.5247 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9457 2.9787 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 3.6390 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 4.1261 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 3.8301 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 1.2212 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 0.4717 2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 -0.3539 -3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 4.1402 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 0.1098 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 0.7908 3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 -1.4592 -4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 2.6255 3.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -1.2329 -4.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 47 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 19 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 16 24 2 0 0 0 0 19 29 2 0 0 0 0 19 31 1 0 0 0 0 20 30 2 0 0 0 0 20 32 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 30 34 1 0 0 0 0 30 58 1 0 0 0 0 31 35 2 0 0 0 0 31 59 1 0 0 0 0 32 36 2 0 0 0 0 32 60 1 0 0 0 0 33 37 2 0 0 0 0 33 61 1 0 0 0 0 34 38 2 0 0 0 0 34 62 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > 14718004 > 1.4 > 1 34 99 44 124 141 54 121 32 135 66 60 89 117 136 69 16 74 85 107 21 19 33 5 73 18 76 4 26 12 96 84 37 143 7 23 14 42 139 3 77 49 88 35 9 115 22 64 2 134 94 144 41 147 58 38 63 133 68 20 123 127 108 120 125 43 145 40 91 70 25 17 111 149 61 79 28 6 138 140 8 137 103 112 142 93 55 95 98 97 67 118 128 131 86 31 30 10 24 50 29 71 39 13 129 78 92 110 82 80 146 148 59 90 36 27 106 102 126 104 105 81 83 130 53 51 46 109 62 122 116 47 119 132 11 75 45 114 65 52 87 100 113 15 101 57 48 72 56 > 54 1 -0.57 10 0.45 11 0.12 12 0.12 13 0.12 14 0.12 17 0.57 18 0.57 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 47 0.37 48 0.37 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.06 8 0.06 9 0.45 > 13 > 12 1 1 acceptor 1 11 anion 1 12 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 13 15 21 23 25 27 rings 6 14 16 22 24 26 28 rings 6 19 29 31 33 35 37 rings 6 20 30 32 34 36 38 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 36 > 00E0943400000001 > 115.0355 > 60.899 > 10032420 55 18200306766079806515 107951 10 18411986832483508689 12156800 1 17685538537500835757 12522641 24 17758114801297936345 133893 2 17613951332554975551 13642711 20 18128840614987936630 14279260 333 18200610099068519294 15403338 16 17760651365462854509 15406563 42 18263935504100555309 16067690 210 16758915939285328318 19311894 1 16988285386410019796 19319366 153 18342734083579856708 20764821 26 18338504279406359146 21792965 158 15333455665486370089 238 59 17980445118107047727 25265897 201 15288983349294402993 35225 105 15329863634386993425 469060 322 16332705104352893489 57527306 92 17189513297177817355 > 748.58 8.09 5.81 3.84 5.59 5.26 3.26 -6.62 1.44 1.03 -3.68 -3.13 0.89 0.92 > 1621.095 > 406.4 > 2 5 10 $$$$