70262508 -OEChem-04242418373D 66 69 0 1 0 0 0 0 0999 V2000 -1.5752 4.6584 0.5087 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 4.6444 -1.6001 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 3.9173 -0.9817 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0130 -2.0301 -0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 -3.5363 -0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4401 2.8182 1.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -0.7190 1.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 -1.6551 -1.5898 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3009 0.9092 2.7444 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1680 -0.7087 1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1271 0.2754 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7381 0.3951 2.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 -1.3875 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 -1.2652 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 2.1949 -1.3873 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0644 1.0618 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 0.0479 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 2.5818 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 0.3792 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 1.7897 -2.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 1.7116 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 -2.3765 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 3.9629 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -2.4407 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 -3.0173 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -1.9259 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 -3.0790 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 -1.9875 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -2.5640 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -2.6313 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -1.6018 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -0.7710 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -1.3914 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 0.6206 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 0.7717 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 -0.6200 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 1.3919 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 1.5764 1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5472 -1.7061 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7411 1.0178 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1280 -0.0702 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4783 0.1312 3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0926 1.2185 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 -0.2255 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 3.0594 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 0.5733 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 1.5171 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 -0.2690 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 0.9151 -2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 2.6042 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 1.5464 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 1.9811 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 -3.3491 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 -3.4210 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -1.4965 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -3.5281 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -1.6060 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 -2.6224 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -1.1751 -2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -0.8967 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -2.4749 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 1.1146 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4421 -1.1680 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8608 2.4743 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4106 -0.0936 2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8333 1.4481 3.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 13 2 0 0 0 0 5 30 2 0 0 0 0 6 38 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 44 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 60 1 0 0 0 0 9 38 1 0 0 0 0 9 65 1 0 0 0 0 9 66 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 33 61 1 0 0 0 0 34 37 2 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > 70262508 > 1.2 > 3 20 25 5 23 29 19 28 34 15 6 33 40 30 11 35 17 26 24 13 2 4 36 18 14 27 38 22 7 37 32 16 9 8 21 31 39 10 12 1 > 57 1 -0.34 10 0.05 11 -0.2 12 -0.2 13 0.62 14 0.01 15 0.14 16 0.14 17 -0.14 18 -0.28 19 -0.15 2 -0.34 21 -0.15 22 -0.18 23 1.16 24 0.03 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.34 30 0.54 31 0.44 32 -0.14 33 -0.15 34 -0.15 35 0.09 36 -0.15 37 -0.15 38 0.54 39 0.1 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 44 0.37 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 65 0.37 66 0.37 7 -0.58 8 -0.73 9 -0.8 > 12 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 15 16 17 18 19 21 rings 6 24 25 26 27 28 29 rings 6 32 33 34 35 36 37 rings > 38 > 0 > 1 > 1 > 0 > 0 > 1 > 8 > 04301EEC00000003 > 104.4162 > 45.672 > 10930396 42 18186799205909024027 10939801 23 18191301788352493996 11621639 148 18341053029792123363 12664476 115 18272380741882968686 12925494 130 18120932802865039708 13560911 43 17603875537158506596 14394314 77 18193568971778905549 14415361 192 17313377942044440245 14739800 52 18263071120832516874 15131766 46 16845566530793384458 15347590 135 17967536770098607291 15419008 145 18263066762009988714 15776043 110 17895183356732308186 15968369 153 18271806848025530908 16067690 210 18115856564286200440 18393751 57 18272377464243179583 23576562 1 13182439076837787547 24771293 8 18272654592654340511 4093350 32 16988575562679099038 4756261 7 17983040881242609441 6176135 31 18340488980158314528 > 727.65 22.08 5.1 2.13 17.75 4.26 0.37 4.84 17.56 -0.49 -1.42 0.23 0.94 3.9 > 1569.488 > 400.6 > 2 5 10 $$$$