46779863 -OEChem-04252413083D 51 52 0 1 0 0 0 0 0999 V2000 -1.3484 0.1546 1.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 0.8851 0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 0.1113 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 2.1696 -1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 2.1124 -0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 -2.1084 2.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -2.1559 -0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -1.6090 -2.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 1.0341 2.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 2.6165 -1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2646 -1.9080 -1.9474 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 -0.4438 -0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 1.2563 1.0797 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9897 1.0637 -0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4753 0.8876 -0.7643 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0495 -0.2434 0.0971 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2429 -1.3286 1.4503 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7002 0.1033 1.3965 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2820 -1.9739 0.0635 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0568 -1.0562 -0.8862 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7530 -0.0242 1.5896 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4783 0.3685 -0.8613 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6925 1.3264 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3014 1.3371 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 -1.2628 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 -1.3123 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 2.1897 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 0.1643 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 0.6826 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 -1.1616 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 -1.2928 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -2.9699 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 0.5409 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 -1.0229 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -0.9368 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 0.3803 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 2.1747 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 1.4481 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1154 0.0804 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 1.0207 -2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 1.4260 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 1.9855 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 1.9616 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 -3.0056 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 -2.6858 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 -2.4999 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 0.8284 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 3.2171 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8582 -0.2984 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7892 -1.8468 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8083 -1.8336 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 20 1 0 0 0 0 8 46 1 0 0 0 0 9 21 1 0 0 0 0 9 47 1 0 0 0 0 10 24 1 0 0 0 0 10 48 1 0 0 0 0 11 25 2 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 46779863 > 1 > 1 12 82 91 80 49 13 96 106 41 3 20 39 44 113 8 21 52 45 101 34 75 59 9 104 81 24 64 43 5 27 116 76 19 47 74 7 38 89 108 33 56 107 50 25 87 73 86 100 83 98 109 79 63 57 65 48 112 42 61 77 85 71 26 37 22 102 95 88 32 28 67 17 15 90 60 70 2 23 11 72 55 36 69 97 68 16 92 29 14 114 18 40 51 84 6 93 35 53 117 103 31 4 62 58 99 54 115 30 66 118 78 10 105 46 110 94 111 > 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.28 15 0.28 16 0.3 17 0.28 18 0.56 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.28 25 0.57 26 0.06 3 -0.56 39 0.37 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 8.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 13 14 15 16 21 rings 6 2 17 18 19 20 22 rings > 26 > 8 > 2 > 0 > 0 > 0 > 1 > 2 > 02C9CDD700000001 > 65.5797 > 106.719 > 10498660 4 14996291300949024086 10928967 22 18131631179736703271 11796584 16 17916855959048955047 12422481 6 13830139420956038733 12596599 1 17845650348398038291 12892183 10 16271917220994729859 13150687 139 18266189512334936100 13224815 77 18343017761816488482 13533116 47 17489019478968786723 13675066 3 15267059255240967665 13965767 371 7853572366818733138 14251757 17 16225760826862532109 14251764 30 16199889292575412628 14251764 38 13912313556255044575 14840074 17 18341337773112378391 15342816 4 18337942437496191770 15664445 248 18197493133047115852 173720 79 10665217160507108629 17959699 21 14490181709559425141 1813 80 18342449387804974317 20281475 54 18059858328907454777 20715895 44 13624072206815137095 238 59 17968106308990185106 2838139 119 12252444650042442327 3472631 163 13840268104311168531 474 4 7997694233325900617 495365 180 15936402343122345714 5104073 3 15841556245069668835 59682541 52 17823395224441296015 8509985 295 9295294945050529782 960060 61 18334008415194066093 > 465.52 11.64 2.39 2.24 10.02 0.26 0.39 5.35 -5.32 -0.64 -0.73 -1.14 -0.02 -2.12 > 950.657 > 262.6 > 2 5 10 $$$$