60183758 -OEChem-05072400293D 78 82 0 1 0 0 0 0 0999 V2000 -4.5988 2.3099 -0.0719 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 -1.4294 -0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -0.0335 -0.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -4.2015 -0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -1.1811 0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 -2.6447 -0.1512 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2075 1.7810 1.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 -2.5418 1.6019 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2446 -2.0353 0.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9207 -1.4065 1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 -3.1704 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 -2.2686 0.7356 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3995 -3.1545 2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 1.0834 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 -0.0590 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 1.7459 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -0.4883 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 1.3219 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 2.8474 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 0.2633 -2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 2.8403 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 -2.8669 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3372 -1.7630 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 -2.2682 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 -3.6235 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 1.5276 2.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 1.9947 -2.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 3.8507 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -0.1142 -3.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 3.7874 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 -1.2504 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5082 4.8040 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 1.6112 -4.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 0.5554 -4.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 4.7709 2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 0.0847 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 -1.6425 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 1.0277 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 -0.6994 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2740 0.6356 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 -3.3328 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 -1.2621 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -0.5039 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 -1.6344 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 -3.9128 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 -3.7002 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -3.0444 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 -4.0807 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -3.4144 3.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -2.4533 3.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 0.2230 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -0.9925 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 -2.9115 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -2.3136 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -1.0516 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 -2.6017 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4192 -1.2741 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 -1.8203 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7536 -3.1503 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 -4.5454 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 -3.2133 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 -3.8886 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 1.0589 3.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 0.8928 2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 2.4817 3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 3.8894 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 2.8165 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -0.9354 -3.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 3.7678 3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 5.5779 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 2.1333 -5.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 5.5205 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 0.2526 -5.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -4.5530 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 0.4098 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 -2.6791 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6691 -1.0045 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0284 1.3701 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 74 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 73 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 60183758 > 1 > 1 15 21 24 34 6 27 49 46 10 40 39 35 41 30 31 44 8 36 11 48 47 4 12 18 9 26 13 25 2 22 14 16 28 38 33 23 42 45 3 43 37 7 17 29 32 20 19 5 > 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039654CE00000001 > 124.0067 > 50.837 > 11582403 64 16694426803387593216 12156800 1 17552107020639416966 12788726 201 18339376162658220682 131258 38 18261940951248049779 14068700 675 18261960630829897564 14955137 171 18409453548997715643 150020 26 18187940524785629219 15131766 46 16341137079634747122 17921350 177 17915752074601178837 17974551 9 18264487471727837019 20764821 26 16674449824231207595 21860390 5 18057322992522304552 21987440 362 17684370942131313156 469060 322 17098065919032449014 513532 50 17916879013626109621 5776283 40 17831877011087408232 59444896 2 17611226730051461518 5951187 136 18060149764752231153 9896288 288 17624687965222071288 > 783.36 9.77 6.02 3.57 16.96 2.86 4.22 -5.7 -2.04 -2.47 -3.51 -3.17 1.96 -0.04 > 1693.775 > 432.1 > 2 5 10 $$$$