439531 -OEChem-05112413503D 87 90 0 1 0 0 0 0 0999 V2000 2.4731 -2.2525 0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 -0.0442 0.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -0.8513 -1.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 2.4505 -0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.7648 -1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -2.8754 2.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7681 -0.1859 2.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -3.6991 -2.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.9593 -4.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -2.4016 -2.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 0.4659 1.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 0.5443 0.9819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 -3.1541 2.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 4.5735 1.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 4.4017 -2.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 5.2783 0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 2.0490 -0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -1.8341 2.9846 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 -3.5333 0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8615 -1.9099 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0663 1.8489 -1.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -1.4310 1.3593 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7620 -1.5496 2.1062 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6504 -0.6445 1.2795 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4912 -1.8456 -0.7600 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6962 0.5027 0.9669 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1096 -0.3571 -2.6175 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0496 -3.0755 -1.5559 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5298 -1.4959 -3.4742 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0496 -2.6985 -2.6513 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2379 -1.8066 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 2.2675 0.8376 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0460 0.5372 -1.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 2.8007 -1.4530 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1178 3.5523 1.3380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3724 4.1091 -1.0597 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9587 4.0073 0.3485 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9649 1.1456 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 1.8366 1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 0.1023 1.9081 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6231 -1.4127 2.1079 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5153 -2.1407 0.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5432 -1.5837 -0.2209 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4157 -0.0577 -0.3171 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4958 0.5613 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -1.1612 3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 -1.1583 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -1.4473 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 1.2700 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 0.2768 -3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -3.8040 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 -1.1175 -4.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -3.5590 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -1.1666 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -1.7034 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 1.4585 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 0.0893 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 0.7271 -2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 2.9512 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 3.4089 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 4.9404 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 3.3088 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 1.7059 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 0.4049 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8391 2.4447 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 1.9496 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 0.5822 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 -1.6764 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -2.0326 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 -2.0540 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 -3.4079 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 0.2020 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4473 0.2435 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -4.4938 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 -1.2163 -4.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -2.1780 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -3.3622 3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 4.5864 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 4.4536 -2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 5.1887 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4442 0.6684 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 -0.0338 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 2.4517 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 -1.3436 3.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -3.9678 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 -1.3518 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7660 2.2218 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 32 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 23 1 0 0 0 0 6 71 1 0 0 0 0 7 24 1 0 0 0 0 7 73 1 0 0 0 0 8 28 1 0 0 0 0 8 74 1 0 0 0 0 9 29 1 0 0 0 0 9 75 1 0 0 0 0 10 30 1 0 0 0 0 10 76 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 40 1 0 0 0 0 12 44 1 0 0 0 0 13 31 1 0 0 0 0 13 77 1 0 0 0 0 14 35 1 0 0 0 0 14 78 1 0 0 0 0 15 36 1 0 0 0 0 15 79 1 0 0 0 0 16 37 1 0 0 0 0 16 80 1 0 0 0 0 17 38 1 0 0 0 0 17 83 1 0 0 0 0 18 41 1 0 0 0 0 18 84 1 0 0 0 0 19 42 1 0 0 0 0 19 85 1 0 0 0 0 20 43 1 0 0 0 0 20 86 1 0 0 0 0 21 45 1 0 0 0 0 21 87 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 38 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 39 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 36 1 0 0 0 0 34 59 1 0 0 0 0 35 37 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 42 1 0 0 0 0 41 68 1 0 0 0 0 42 43 1 0 0 0 0 42 69 1 0 0 0 0 43 44 1 0 0 0 0 43 70 1 0 0 0 0 44 45 1 0 0 0 0 44 72 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > 439531 > 1.4 > 2 38 43 45 24 46 48 37 29 52 19 5 41 33 44 28 10 26 25 39 14 51 22 32 35 4 8 36 50 9 11 23 12 27 49 21 40 17 18 47 31 42 34 6 13 30 7 15 16 3 20 1 > 59 1 -0.56 10 -0.68 11 -0.56 12 -0.56 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 -0.68 18 -0.68 19 -0.68 2 -0.56 20 -0.68 21 -0.68 22 0.56 23 0.28 24 0.28 25 0.56 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.56 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 40 0.56 41 0.28 42 0.28 43 0.28 44 0.28 45 0.28 5 -0.56 6 -0.68 7 -0.68 71 0.4 73 0.4 74 0.4 75 0.4 76 0.4 77 0.4 78 0.4 79 0.4 8 -0.68 80 0.4 83 0.4 84 0.4 85 0.4 86 0.4 87 0.4 9 -0.68 > 15.6 > 39 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 17 acceptor 1 17 donor 1 18 acceptor 1 18 donor 1 19 acceptor 1 19 donor 1 2 acceptor 1 20 acceptor 1 20 donor 1 21 acceptor 1 21 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 2 22 23 24 26 rings 6 12 40 41 42 43 44 rings 6 3 25 27 28 29 30 rings 6 4 32 34 35 36 37 rings > 45 > 19 > 0 > 0 > 0 > 0 > 1 > 1 > 0006B4EB00000002 > 143.4329 > 198.262 > 10305334 12 16462449086969617778 11582403 64 17115536462675672862 11828532 37 17531247293086983749 12160290 23 17613458648536048825 14068700 675 17750783355724734890 17809404 112 18341057333143839839 17974551 9 17968370264626834663 19319366 153 17257366878341757435 20600515 1 18188779331803527353 20764821 26 17619638986099279243 21860390 5 18336837497325406082 35225 105 17542212472482815311 469060 322 17341769471024488973 46939830 39 16950568800651094188 563151 248 17626392586371934336 > 802.82 9.45 6.02 3.58 5.48 6.28 1.89 -3.67 -4.4 -1.49 0.57 -1.25 -2.72 0.08 > 1673.408 > 448.9 > 2 5 10 $$$$