3460704 -OEChem-03282409143D 57 59 0 0 0 0 0 0 0999 V2000 2.1109 -0.1043 -1.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 -1.2555 -0.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 0.2768 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 0.9725 0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 -1.6271 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7146 4.4620 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 4.1957 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 3.2248 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 3.4283 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 2.7669 1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 2.7998 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 3.4054 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 2.2698 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -0.1258 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -1.3767 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 -1.2316 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5132 -1.2451 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 -2.0777 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 -2.1800 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 -0.7800 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -0.8218 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 -2.0643 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -2.4872 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5896 -0.7920 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -1.9103 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1981 -2.5434 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 -2.2444 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1273 -1.7641 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 -1.1705 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 5.2902 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 4.7790 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 5.1603 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 3.6276 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 3.4338 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 2.4183 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 1.7480 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 3.4053 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 2.2736 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 3.3088 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 4.3643 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 2.3034 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 2.3743 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 0.8447 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 -2.5042 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -3.0728 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 -0.1753 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -2.3789 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9923 -3.1293 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1964 -0.1453 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3485 -0.2159 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 -1.6497 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 -3.1895 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5747 -3.1242 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8615 -1.6916 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -2.7680 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 -1.8405 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 -0.6690 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 20 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 19 2 3 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 3460704 > 1 > 1 114 84 94 59 82 27 120 78 64 73 95 9 91 18 40 23 58 111 20 32 105 89 21 61 115 56 119 98 92 37 106 96 26 86 124 31 103 104 54 60 118 35 43 14 47 34 116 113 53 70 15 39 122 110 123 65 85 50 77 38 74 52 57 117 19 36 112 93 44 33 22 62 51 45 71 126 2 99 3 67 72 5 107 102 109 100 42 97 24 29 63 6 13 4 12 88 79 55 108 125 101 30 66 76 17 10 87 121 7 75 49 83 48 68 25 16 28 41 69 8 46 90 80 11 81 > 37 1 -0.57 10 0.14 11 -0.29 12 0.14 13 0.3 14 0.62 15 0.12 16 0.09 17 -0.14 18 -0.14 19 -0.11 2 -0.28 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.09 26 0.14 27 -0.15 28 -0.15 29 -0.01 3 -0.57 38 0.15 4 -0.73 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.54 55 0.15 56 0.15 57 0.15 7 0.14 9 -0.28 > 9.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 25 27 28 29 rings 6 16 17 18 21 22 23 rings 6 6 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 0034CE6000000001 > 58.0605 > 40.602 > 10411042 1 18410576197160218698 1100329 8 18339362934011782129 12156800 1 17905008536048600433 12166972 35 18113622321692172487 12516196 113 18410290328522057266 12788726 201 18263352603913755291 13052359 8 18049441444256356316 13140716 1 18341899554117419576 14866123 147 17615963314322673274 151778 21 17327462935663619893 1813 80 18060150841876691863 21041028 32 18411979165681275734 21049683 271 18189623906714305262 2132832 1 18333737901132378132 21344244 78 18272080651679194898 21641784 216 18336283266445688044 23559900 14 17894906386527021615 4015057 19 18193265511418487687 463206 1 18339643313413480337 469060 322 18268727042319311099 513202 73 17986960639810573742 7471813 234 18271516572122636702 > 569.24 11.98 5.73 1.3 1.35 8.23 -0.07 -15.08 -0.51 -1.52 1.34 -0.55 0.03 -0.04 > 1210.32 > 315.5 > 2 5 10 $$$$