44422461 -OEChem-04262420593D 99106 0 1 0 0 0 0 0999 V2000 -3.0576 2.8417 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6348 1.7264 1.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 1.9796 -2.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -3.2578 0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5698 -0.7652 1.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3332 -0.3103 -1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 0.6629 -0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -0.1310 1.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -1.4150 -1.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6935 -0.7138 1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 1.7371 0.7771 N 0 0 1 0 0 0 0 0 0 0 0 0 5.9714 -0.6267 0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -0.7483 0.2434 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5334 -0.0834 -1.0681 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7515 0.7974 0.9720 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1704 -1.3910 0.5921 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9853 1.4215 0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1623 -0.5370 1.3913 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3270 0.8734 0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6685 0.9524 -1.2308 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0893 0.3540 -0.8875 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6850 -1.9505 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0349 -2.0044 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4966 -1.6046 -0.2073 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4335 -1.3910 1.3041 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5359 0.9912 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 1.8207 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -0.5891 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9135 -0.3039 -0.9242 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1893 -1.9980 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -0.0503 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 2.9702 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 1.5504 -3.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 3.4423 1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 -4.2124 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6439 -1.6825 2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7037 0.5048 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 0.5557 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 1.3723 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 0.7875 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 2.7522 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 1.5825 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 3.5472 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 2.9625 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 -1.5735 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 -1.2174 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 -2.9314 -0.1094 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9428 -2.6902 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -4.0072 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 -0.7498 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 0.6785 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -2.2072 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 -0.4714 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 0.4218 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -1.8880 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 -1.7216 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 -3.0975 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1856 -2.4127 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 -2.3453 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 1.7965 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4113 1.3421 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 2.3101 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 2.4382 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -0.5598 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -0.4365 -2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4521 -0.3128 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 -2.5377 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 -2.6146 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -1.0858 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 0.1643 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 3.1279 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 1.7542 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 3.7800 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 2.8130 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 2.3836 -4.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 1.2844 -3.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 0.7078 -3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 2.6371 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 3.8719 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 4.2351 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 -5.1723 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -3.9511 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -4.3510 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4887 -1.1328 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3570 -2.4708 2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9597 -2.1196 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7917 0.4602 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2611 0.1330 -3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4231 1.5494 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 3.2241 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7762 1.1407 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 4.6217 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 3.5815 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -3.1914 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7846 -2.9087 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -3.2679 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 -3.7302 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -4.1630 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 -4.9595 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 71 1 0 0 0 0 2 19 1 0 0 0 0 2 72 1 0 0 0 0 3 20 1 0 0 0 0 3 33 1 0 0 0 0 4 22 1 0 0 0 0 4 35 1 0 0 0 0 5 25 1 0 0 0 0 5 36 1 0 0 0 0 6 29 1 0 0 0 0 6 37 1 0 0 0 0 7 31 1 0 0 0 0 7 38 1 0 0 0 0 8 38 2 0 0 0 0 9 45 2 0 0 0 0 10 46 2 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 32 1 0 0 0 0 12 40 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 53 1 0 0 0 0 19 26 1 0 0 0 0 20 54 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 22 30 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 41 90 1 0 0 0 0 42 44 1 0 0 0 0 42 91 1 0 0 0 0 43 44 2 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 49 99 1 0 0 0 0 M END > 44422461 > 1.2 > 15 20 22 21 23 16 17 18 > 43 1 -0.68 10 -0.57 11 -0.81 12 -0.24 15 0.27 17 0.28 19 0.28 2 -0.68 20 0.28 22 0.28 25 0.28 27 0.27 29 0.28 3 -0.56 31 0.28 32 0.27 33 0.28 35 0.28 36 0.28 37 0.28 38 0.63 39 0.09 4 -0.56 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.57 46 0.57 47 0.06 48 0.06 5 -0.56 6 -0.56 7 -0.43 71 0.4 72 0.4 8 -0.57 9 -0.57 90 0.15 91 0.15 92 0.15 93 0.15 > 12.6 > 18 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 12 45 46 47 48 rings 6 13 14 21 22 28 30 rings 6 39 40 41 42 43 44 rings 8 11 13 14 15 17 20 21 27 rings 8 13 14 15 16 17 18 19 20 rings 8 16 18 19 23 24 25 26 29 rings > 49 > 11 > 3 > 0 > 0 > 0 > 1 > 4 > 02A5D53D0000000F > 408.0322 > 92.552 > 10290309 65 18408036304236702366 11135926 11 18337107870481705735 11578080 2 17971463002237250053 117089 54 17983023259013158574 12107698 1 18411419484519966962 13782708 43 17894912885018028322 13811026 1 18333167284883956947 14856354 85 17703510003976098253 15001296 14 18260264187911131650 15183329 4 18059860575512830422 15911013 46 17908138029578047087 16628084 112 18412829066415596528 19958102 18 18261108569316220158 23559900 14 18267296707416649897 3383291 50 18411979140033752994 3633792 109 18336257968866670533 392239 28 18271538489319792139 4516262 110 18266173010960249884 > 939.74 20.86 4.22 1.99 7.94 1.03 0.78 4.68 -1.64 5.82 -0.34 -2.66 -0.56 1.23 > 2062.51 > 501.4 > 2 5 10 $$$$