45073470 -OEChem-03282412103D 74 77 0 1 0 0 0 0 0999 V2000 -0.3556 -1.9029 0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 4.1039 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 0.4800 -2.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -2.8336 1.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -3.5656 -0.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 -1.6597 -1.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2378 0.3867 -1.1863 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 0.4923 -0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2981 0.7576 0.9569 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9023 1.6852 -0.0676 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6110 0.4614 0.1958 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2720 2.2055 1.5465 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5421 -0.9340 0.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2233 3.0540 -0.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8818 0.4684 -1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 3.2122 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -0.7973 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 2.4704 2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 1.5105 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -0.9969 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 4.1614 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 -0.8420 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 1.7015 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 -1.4698 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6492 1.3937 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 -1.4601 0.8682 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1605 -3.1844 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 0.5923 -0.2808 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7818 -0.2864 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0319 -1.4387 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 -0.9059 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 -0.7896 2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 -4.0864 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0546 0.7485 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0941 -0.3277 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 -1.4800 -1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3751 -0.9245 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.0833 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 1.7258 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 1.3079 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 2.2793 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 -1.2336 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 3.1763 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 0.3633 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -1.7009 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 -0.8442 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 2.4881 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 3.4353 3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 1.6985 3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 1.1590 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -0.5958 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 4.2937 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 4.8367 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 4.0092 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 2.0723 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.8652 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 0.8514 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 2.3531 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 0.9915 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5751 0.1838 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 -1.8779 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 0.2397 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 -1.3515 3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -0.7716 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 -3.8081 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -4.0292 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 -5.1152 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1315 0.4346 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 0.1413 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 1.7924 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8969 0.1054 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5629 -1.9451 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 -3.3047 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3968 -0.9567 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 54 1 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 73 1 0 0 0 0 5 27 2 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 44 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 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 28 59 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 30 36 2 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 74 1 0 0 0 0 M END > 45073470 > 0.8 > 2 15 18 9 16 6 13 19 14 7 12 20 11 1 4 10 5 8 17 3 > 47 1 -0.43 10 0.14 11 0.3 12 0.14 13 0.42 14 0.42 15 0.57 16 -0.28 17 0.14 19 -0.29 2 -0.68 20 -0.29 21 -0.3 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.66 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.45 33 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 > 5.6 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 15 rings 6 22 29 30 35 36 37 rings 6 8 9 10 12 14 16 rings > 37 > 8 > 1 > 2 > 0 > 0 > 1 > 4 > 02AFC43E00000002 > 109.5805 > 56.166 > 10190108 129 18270411490376192531 1100329 8 18337953510207198147 11135609 187 18044382853493246084 11513181 2 18197226841222687726 12422481 6 17417815015348379661 12788726 201 18272658947555746704 12838862 33 18262225742624990124 13533116 47 18412546531093367596 1361 2 18408886239404367778 13782708 43 17967522489706464967 13911987 19 18334572455969434775 14068700 675 18273210898477815761 14394314 77 18412831317289910465 14840074 17 18273213093069291503 15001296 14 18263639726724467386 15131766 46 15359973614928538390 15183329 4 18187079577100082213 15439362 3 18050845821902285129 15927050 60 17764591314645801172 17492 89 18194401087817875134 19319366 153 17749382689986637370 20028762 73 18273213097201027583 20642791 35 18266179612118592712 20737093 15 18196904818145785519 23559900 14 18265330784598828729 24771293 8 18129085883284827616 283562 15 18339927013155993361 3178227 256 18334866043481894515 350125 39 18409450262793404480 3633792 109 18334294271032436325 397830 11 13542174056775454821 463206 1 18262800812205922426 469060 322 18339646620421526881 484989 97 18047475801493391027 57527293 21 18055087470671620760 6004065 56 18340199795725895867 > 721.25 14.99 4.38 1.62 5.4 1.04 -0.21 -6.6 2.98 -0.19 -0.9 0.21 0.25 -2.08 > 1530.435 > 395.9 > 2 5 10 $$$$