44410929 -OEChem-04242406443D 85 86 0 1 0 0 0 0 0999 V2000 -0.2134 -2.9127 -1.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -2.1133 2.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -0.1918 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 1.6040 -2.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 1.0807 2.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1639 1.8475 -1.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 4.5944 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.1732 -1.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3982 -0.6473 -0.6185 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 2.8317 0.9085 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7178 -0.9770 -0.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 -2.3505 0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9045 -2.5325 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -1.9719 1.9514 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5790 -2.9722 1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0439 -3.2257 0.8185 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7544 -1.2590 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -3.0925 2.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 -2.1205 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 0.0095 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -4.5580 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -1.1691 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -0.3106 -0.6761 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4948 0.2212 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 1.0892 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -2.0150 -2.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 1.0775 -0.9272 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9581 -0.9501 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 2.1666 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 1.5170 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 2.3781 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 2.1120 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6774 -0.7155 -2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 2.9831 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 3.8782 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4077 -1.2004 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 2.5489 -2.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 4.0713 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 3.0818 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 -2.0363 -2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 5.3373 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7897 -2.9349 -3.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 -1.2702 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 -3.6011 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 -2.0734 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -1.2487 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -3.9294 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 -3.3535 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 -0.9891 2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 -1.9804 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 -3.8318 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 -2.6849 3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 -3.6171 3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 -2.1689 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -4.5602 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 -5.3865 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -4.7713 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -2.5844 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -0.8214 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -2.4364 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -1.0381 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -1.9034 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 0.9041 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -1.2723 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 -1.4904 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 0.1073 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 -1.4580 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 3.1574 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8755 2.1943 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 2.4535 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 0.0439 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 -0.5808 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 3.6840 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 2.8057 -3.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 3.4730 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 2.1330 -2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 2.2588 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2537 -2.2673 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 5.3392 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 6.2021 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 5.4834 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4514 -1.6264 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9922 -0.1558 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3008 -3.8734 -3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8539 -2.7544 -3.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 44410929 > 1 > 1 8 3 9 7 6 5 4 2 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 3 > 0 > 0 > 1 > 824 > 02A5A83100000001 > 123.2546 > 71.052 > 10032420 55 18188475888011198653 11513181 2 17838622158630939398 12645989 146 18202006504046656758 13122387 1 18336839584621502944 1361 2 18196639899518237713 14068700 675 18060418036667385465 20764821 26 18337400447263016272 20775438 99 17766536316439741407 3298306 158 18335135427740466753 3493558 16 18115605733584758386 354706 35 18116994588041889076 4403749 210 16541281390759754081 44344687 77 18193830673760264143 45266715 3 18052524766955515157 463206 1 18337123301608416200 46939830 39 17095820849458884980 6086070 43 18187640345205778194 6608658 132 18340484474009763695 > 802.44 13.99 6.67 2.69 3.79 4.65 -0.4 -6.31 -9.85 1.72 1.29 -2.87 -1.43 -1.1 > 1640.15 > 458.9 > 2 5 10 $$$$