44142745 -OEChem-04192420383D 74 78 0 0 0 0 0 0 0999 V2000 -8.2222 -3.5865 0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 0.0933 -0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2516 0.9229 -1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 2.1273 0.9566 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8731 -1.9937 0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1383 0.2197 -0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 1.9304 0.9102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 1.0901 -1.0889 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2057 -0.6456 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1892 0.5089 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4928 0.0092 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9062 1.0828 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0092 -2.8430 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.4489 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 -0.2864 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 2.0801 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2506 -0.8023 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4885 1.4934 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 0.9619 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4656 -1.5393 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5058 0.0675 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8902 -0.7291 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0059 -1.4770 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1268 -1.2200 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 2.1315 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8555 0.1434 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 -0.6044 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 0.2058 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1824 -2.2362 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6615 -1.4272 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 3.1611 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 1.3000 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 2.5278 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 3.3591 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 1.4981 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 2.7405 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7728 -3.4594 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2521 -2.6504 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 1.9613 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3076 -3.6665 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8933 -0.4561 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9770 0.3119 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8175 1.4591 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9962 0.6267 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1663 -0.4631 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 1.4674 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3916 -2.5386 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6944 -3.8883 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7871 -2.7580 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8379 -1.0271 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 -0.1949 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 2.3665 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 2.9987 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7943 -1.7180 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5304 -1.0724 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7429 1.3073 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2102 2.2095 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 2.5864 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2410 -0.7708 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 -2.1037 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4616 0.7379 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6223 -0.5658 -2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7682 -2.0854 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6225 -0.6425 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 3.8159 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 0.4829 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 1.0657 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 4.1639 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 0.8432 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 3.8027 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 2.5164 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8159 -4.2507 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6683 -2.8118 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7672 -4.6190 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 39 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 7 58 1 0 0 0 0 8 28 1 0 0 0 0 8 39 1 0 0 0 0 8 67 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 59 1 0 0 0 0 23 27 2 0 0 0 0 23 60 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 29 37 1 0 0 0 0 29 63 1 0 0 0 0 30 38 2 0 0 0 0 30 64 1 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 32 35 2 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 39 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 40 2 0 0 0 0 37 72 1 0 0 0 0 38 40 1 0 0 0 0 38 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > 44142745 > 1.6 > 2 26 25 61 20 66 75 72 16 30 18 32 76 58 44 50 39 100 29 91 67 42 73 31 49 17 53 104 41 4 97 71 52 92 95 54 99 103 89 96 55 84 59 93 60 21 40 69 36 74 48 33 47 94 81 28 77 51 14 98 46 82 6 105 35 19 1 24 27 56 102 43 22 68 79 86 23 90 8 62 63 57 85 88 106 37 83 34 70 11 10 15 87 13 5 101 64 7 80 38 12 45 78 65 3 9 > 58 1 -0.57 10 -0.2 11 -0.2 12 0.06 13 0.3 14 0.54 17 0.3 18 0.3 19 0.57 2 -0.57 20 0.09 21 0.54 22 -0.15 23 -0.15 24 0.09 25 0.12 26 -0.15 27 -0.15 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 0.2 37 -0.15 38 -0.15 39 0.57 4 -0.57 40 -0.15 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 5 -0.51 58 0.37 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.37 68 0.15 69 0.15 7 -0.55 72 0.15 73 0.15 74 0.15 8 -0.55 9 0.05 > 13.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 20 22 23 26 27 28 rings 6 24 29 30 37 38 40 rings 6 25 31 32 33 34 35 rings 6 6 12 15 16 17 18 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02A1909900000002 > 124.4326 > 50.748 > 10029044 110 8070033276465604615 10168742 298 18040159517329116230 10209105 3 18412823568915031589 10533779 1 9655578509020721643 10533779 47 15841278069524114222 11181472 205 8358261467460066220 11497681 19 18261671472779284188 12013929 2 18409727371133547181 12539745 222 18202568354921369793 13530399 1 10591745616297451898 14040221 310 9511454526028542029 15350500 55 8286191769872034184 15538507 75 18059863840416145019 16067689 302 18272374140444414286 1818759 1 18334856147644758741 20105231 36 18409164415940607751 20156587 128 15936681575931091433 2026 5 18339922624322207710 20982279 24 18187373155579684555 21585481 151 18338517551883886443 23569917 315 18269558227290283510 23576562 1 14707507939516151684 25269216 80 17458056050172450701 2835820 83 18411136935126367818 2851757 41 18411704283179314070 3918712 181 8430597215858226310 393628 179 9943534011850489847 44389302 135 17704071780923991142 4516262 110 9151184142738078873 4756326 101 10952057749365683631 4760202 170 12612760112697389726 54039377 194 18408041831885836925 636775 72 9223232953308982071 9937071 3 18202279191715204654 9980921 7 9007052487709403413 > 779.78 50.62 4.24 1.27 13.98 1.27 -0.11 57.29 2.5 -2.45 0.43 -0.68 0.08 0.94 > 1675.004 > 426.6 > 2 5 10 $$$$