19686846 -OEChem-05042419423D 51 53 0 0 0 0 0 0 0999 V2000 -1.7638 -0.8442 -0.9232 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 2.7222 -3.0975 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 -0.8245 -1.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 0.5695 1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 2.8600 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -3.6386 -0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 1.9602 1.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 -3.6585 0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 1.0939 -1.4025 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 0.5394 -0.8795 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4605 1.7882 -0.8395 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 0.4489 -2.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 0.8789 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 0.7947 -2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6303 1.2099 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 1.7887 -1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 -0.2918 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 -0.5135 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 0.7122 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 0.6636 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 -0.6688 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0216 -1.5880 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -1.6632 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 -1.0250 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 1.8465 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -1.2608 2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 0.1062 2.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1605 -3.0078 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 4.0657 1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 -5.0641 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 0.6620 -3.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -0.6317 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -0.1784 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 1.4817 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 1.8604 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 0.2281 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 0.9348 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 2.2871 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 2.6765 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -2.6672 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1275 -0.2727 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 -1.9534 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8327 -1.1454 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 -1.8885 3.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 0.8563 3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 4.5145 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 3.8584 2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 4.7652 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -5.5254 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -5.3540 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 -5.4009 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 7 25 2 0 0 0 0 8 28 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 19686846 > 1 > 1 30 108 110 31 143 42 131 91 46 124 84 59 48 109 126 100 95 28 36 54 67 115 66 63 140 116 2 52 99 104 134 35 55 112 70 68 114 79 145 4 78 98 27 51 39 21 60 33 135 128 20 88 111 37 14 89 120 83 94 34 53 119 6 138 23 71 7 43 73 40 144 93 125 92 22 12 72 5 3 123 11 64 62 45 29 56 69 107 142 102 24 74 146 16 133 81 38 17 18 25 136 76 50 8 141 44 10 96 9 90 103 86 77 137 117 106 118 15 129 127 47 75 49 61 57 105 80 132 130 13 32 41 58 122 19 97 87 139 26 82 147 121 113 101 85 65 > 34 1 -0.08 10 -0.66 11 -0.49 12 0.3 13 0.3 14 0.3 15 0.3 16 0.5 17 0.71 18 0.05 19 0.1 2 -0.38 20 -0.09 21 -0.18 22 -0.05 23 -0.15 24 0.18 25 0.81 26 -0.15 27 -0.01 28 0.81 29 0.28 3 -0.57 30 0.28 39 0.37 4 -0.28 40 0.15 44 0.15 45 0.15 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.66 > 10.2 > 9 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 5 1 19 20 21 22 rings 5 4 18 23 26 27 rings 6 9 10 12 13 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 012C65BE00000001 > 92.7181 > 45.674 > 10319688 67 18202005392055912841 10319688 77 17751058396676724364 10319926 262 18202006495371688820 10622 236 18043811098650925087 10928967 22 17822286864922557178 11135926 11 16154005654952741212 11552529 35 18340485680984822476 11991303 11 15576669493192500053 12128747 34 17415295931282819788 12422481 6 17898013421413073376 12523318 42 18272086119272490339 12633257 1 18130227154710628568 12788726 201 17978259332378688511 13103583 49 18335139769867844388 13383661 66 15290460350240874945 13583140 156 17131828776994197656 14395042 24 18334292115729624019 14480069 147 15864351281908860912 14508693 111 18045497775663919306 14844126 61 17460013120518946260 14848178 96 13901895735880518394 14950920 106 18268973398018452616 15320294 125 18188209797443623883 15484559 13 15079268987066214662 15537594 2 17676780790326266118 16728300 4 18040443196383477867 1813 80 17458355130061455916 20554085 129 18057039108876446089 21033648 29 17346326964012538601 23559900 14 17916047692973819476 23598288 3 17531522075217880916 2838139 119 15840142174416860617 314194 84 16660655037837784640 3459 110 17345175904229103882 376196 1 16483604914870167353 3882209 13 17197398341901612543 5085150 59 18411416190538617591 6371380 46 17841158744930544270 7064713 232 18339644434451886554 7970288 3 17240205451647197906 > 574.93 13.16 4.62 2.83 14.56 3.87 0.11 4.19 -10.26 -8.2 0.77 2.49 -1.56 -3.54 > 1199.255 > 329.1 > 2 5 10 $$$$