68831425 -OEChem-04252406083D 54 57 0 1 0 0 0 0 0999 V2000 -4.1936 3.7499 0.8731 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 5.0151 -0.5713 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -1.3559 0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -0.4735 -0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -4.0245 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 -3.2358 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 -3.0171 -0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -1.9382 -0.7623 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2223 -1.1074 0.4363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7177 -3.4158 -0.5647 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1178 -2.6027 0.1618 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3032 -1.7608 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -0.5581 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -3.6540 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 -3.2250 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 -0.2739 -1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 0.9237 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 0.4839 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 1.6212 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -0.0867 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 0.8948 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 1.7902 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 3.0192 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 0.6250 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 1.5563 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 2.5040 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 3.6785 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 1.9202 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 2.9473 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 -1.4469 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -0.9271 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -3.8941 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 -2.8044 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 -2.2721 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -2.1784 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 -1.0789 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -0.6776 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 -4.7369 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -3.2976 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 -2.8202 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 -4.3024 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5629 -0.1292 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 0.1169 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 1.3716 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 1.0478 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -3.3898 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -4.9735 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 -3.0959 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 2.2569 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 3.6022 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 0.1785 2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 0.9939 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 2.4751 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 3.4605 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 68831425 > 1.2 > 1 36 12 68 59 47 108 51 111 56 6 5 40 124 79 97 83 129 94 22 34 33 9 18 23 31 29 85 73 114 105 131 82 93 65 46 14 62 4 38 67 69 55 86 41 104 16 88 11 78 87 109 28 44 58 80 95 98 100 107 76 101 71 103 7 8 43 75 72 52 99 132 39 70 20 128 84 90 50 117 15 10 45 26 130 119 30 125 81 54 37 24 35 115 127 113 121 77 17 60 110 48 25 63 32 106 102 3 64 112 27 118 91 66 74 126 13 57 53 123 2 116 21 19 96 122 61 89 92 42 120 49 > 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 041A48C100000001 > 68.3257 > 60.96 > 10439779 11 18339907282487640392 10708813 3 18412261718404711710 11059048 146 18266473168326695124 12539773 59 17917983967357166927 12553582 1 18192435169363722846 12633257 1 18266171726068254206 12655364 131 17981283994704727536 12978246 48 18410577326694043091 13122387 1 18337672035119236830 13560911 43 17755287208876326218 14040222 75 16901028890796069389 14117953 113 17836362644871127118 14178342 30 18339913943902872968 14790565 3 18191316068907873820 16067690 210 16199870549069367768 19311894 1 18411423878029489270 20764821 26 17903337231029227556 20775438 99 14744335330044384438 21585483 110 17830732058853061357 21796203 349 17832460547298238120 22113638 7 18267302028041807259 22749437 52 18265889353358599262 25265897 201 17915488041360174127 463206 1 18335422318744537194 474 4 18052535470367542139 50150288 127 16910080491527587961 5047190 69 16468115506375873920 5048184 11 18412548699460846209 5081480 168 17342697424531789958 5895379 119 18340193198545210522 6609424 69 15966018496297439457 9980921 221 17326083014259204772 > 553.8 9.29 6.36 1.27 1.99 0.12 0.11 2.52 0.37 1.07 0.15 -1.51 0.26 -2.55 > 1192.011 > 305.4 > 2 5 10 $$$$