442534 -OEChem-05072417123D 62 67 0 1 0 0 0 0 0999 V2000 1.3005 1.4810 -1.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 2.3512 -1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 0.7820 1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 4.4277 -0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 -0.2103 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -0.7005 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 -0.1303 2.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -2.9022 1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -2.2150 1.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -3.1965 -1.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -2.9503 -1.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.1631 0.2894 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0916 1.7323 0.8572 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8727 2.5140 0.7062 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6471 2.4056 -0.4087 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2069 2.5695 1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 3.3108 -0.5858 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0938 1.2191 -1.2221 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8503 3.7062 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -0.1068 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 2.6456 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 0.0342 0.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6744 -0.9147 1.3282 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8379 -1.3182 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 -1.8615 0.4133 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6750 -1.4537 -1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5315 -2.5098 -0.6215 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2501 -1.3073 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 -2.0874 -2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 -2.5103 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -0.0946 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2140 -2.5003 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2089 -0.0847 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8748 -1.2876 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 2.4609 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 3.5639 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 2.0542 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 0.3267 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 4.0979 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 4.4927 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -0.9899 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 -0.1115 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 2.1125 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 3.7003 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 2.5351 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 4.1828 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 0.5963 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -1.4858 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 -1.3312 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 -0.7738 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -3.2582 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -0.7464 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -2.6624 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -1.3203 -2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -3.4916 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -2.5420 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -3.4607 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 0.8550 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -3.3333 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7325 -3.4367 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 0.8594 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9081 -1.2798 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 46 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 23 1 0 0 0 0 7 52 1 0 0 0 0 8 25 1 0 0 0 0 8 55 1 0 0 0 0 9 24 2 0 0 0 0 10 27 1 0 0 0 0 10 56 1 0 0 0 0 11 29 1 0 0 0 0 11 59 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 442534 > 1 > 1 6 2 4 12 17 10 9 16 5 15 13 7 3 8 14 18 11 > 39 1 -0.56 10 -0.68 11 -0.68 13 0.26 15 0.28 17 0.56 18 0.56 2 -0.56 20 0.28 22 0.56 23 0.28 24 0.63 25 0.28 26 0.28 27 0.28 28 0.09 29 0.28 3 -0.54 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.68 46 0.4 5 -0.43 52 0.4 55 0.4 56 0.4 57 0.15 58 0.15 59 0.4 6 -0.56 60 0.15 61 0.15 62 0.15 7 -0.68 8 -0.68 9 -0.57 > 9 > 18 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 10 1 2 12 13 14 15 16 17 18 19 rings 6 28 30 31 32 33 34 rings 6 6 22 23 25 26 27 rings > 34 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C0A600000001 > 128.8307 > 91.51 > 11828532 37 17895477051027832595 12293681 25 17983286037067808271 12422481 6 17917986149137607047 12788726 201 18116447963227095085 13631057 29 18264774264560180650 14068700 675 18187362078579777634 1454969 45 18340210778072835596 14725015 67 18337663110072350794 15324884 4 17841692047151865444 15420108 30 17622146285133522472 17492 54 18047783613108665484 1813 80 18409172099368016531 1979834 28 17989489632069954430 21223535 225 18266723699145590381 21285901 2 18412264999981330487 23559900 14 18264204880750485619 24893992 56 18114465575351642993 3103668 31 17970055648876363549 3380486 77 18113902658407754002 338550 245 18057882648869365079 4066623 53 18114452406259370533 427121 178 10735880568720007408 460360 51 18116170998736237521 463206 1 17916302917559140527 50009960 94 17753867692026172123 513532 50 17773890859481384982 563151 248 12462998858907941038 57527293 21 18120667833958843914 613672 6 18336275577843032170 6443956 14 18342181080976206715 > 635.14 11.65 4.93 1.68 19.35 2.34 0.09 -12.51 -1.29 -2.85 1.44 -1.54 -0.39 0.62 > 1418.307 > 337.5 > 2 5 10 $$$$