11419748 -OEChem-05072415193D 60 63 0 0 0 0 0 0 0999 V2000 -2.1708 0.7384 -0.6673 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 0.7765 0.7689 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 1.6547 -1.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 1.7316 1.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 0.6746 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 0.8196 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 1.0770 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 1.3609 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -1.0357 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 -1.0191 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 1.4875 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 1.7593 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 0.9166 1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 1.4031 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 -1.5555 -2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 -1.7429 1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -1.8656 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -1.6511 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8382 1.7369 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 2.1996 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 1.1660 2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 1.8433 -2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 -2.9124 -2.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -3.1135 2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -3.2225 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -3.0217 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6239 1.5761 2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 2.2415 -1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 -3.7459 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 -3.7528 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 2.9473 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 0.5280 2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 1.5194 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -0.2460 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 0.0428 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 1.7885 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 0.5779 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 1.0920 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 -0.9234 -3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 -1.2636 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 -1.5245 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 -1.1443 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8145 2.0552 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6439 2.5115 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 1.0355 3.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 1.8723 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -3.3204 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -3.6832 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 -3.8732 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -3.5212 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 1.7687 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2975 2.5832 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8929 -4.8028 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 -4.8202 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8032 3.3058 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8915 2.8803 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 3.6580 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 0.2508 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 -0.3024 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4695 0.7141 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 24 1 0 0 0 0 16 40 1 0 0 0 0 17 25 2 0 0 0 0 17 41 1 0 0 0 0 18 26 2 0 0 0 0 18 42 1 0 0 0 0 19 27 1 0 0 0 0 19 43 1 0 0 0 0 20 28 1 0 0 0 0 20 44 1 0 0 0 0 21 27 2 0 0 0 0 21 45 1 0 0 0 0 22 28 2 0 0 0 0 22 46 1 0 0 0 0 23 29 2 0 0 0 0 23 47 1 0 0 0 0 24 30 2 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 11419748 > 1 > 1 25 23 119 67 131 30 86 53 39 4 97 127 112 104 105 34 113 94 3 56 100 88 132 66 47 93 36 98 134 84 16 60 80 82 35 7 50 78 109 32 102 77 125 40 116 31 27 106 124 72 57 65 135 20 87 103 51 33 52 122 90 76 28 114 45 8 74 75 111 64 38 59 24 9 85 71 126 54 2 61 19 99 13 18 95 133 21 96 62 89 121 10 43 44 120 12 15 41 70 37 11 92 118 55 107 26 115 130 117 68 17 110 108 101 5 73 58 79 69 83 46 63 128 29 22 42 6 81 49 91 129 123 48 14 > 50 1 -0.2 10 0.01 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.17 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.17 7 0.01 8 0.01 9 0.01 > 9 > 6 1 3 acceptor 1 4 acceptor 6 10 16 18 24 26 30 rings 6 7 11 13 19 21 27 rings 6 8 12 14 20 22 28 rings 6 9 15 17 23 25 29 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00AE406400000001 > 127.4912 > 30.449 > 10190108 129 18047774855644410291 10369192 42 17024332883842911868 12422481 6 18040423379040155640 12616971 3 17967524697288285944 13583140 156 18335146427288849105 13631057 29 18125998510589958671 13726171 33 17917167094436672704 14347329 18 16773529784283754761 19319366 153 18335427845934956986 23559900 14 17916589708972173646 244849 19 16588853573546819447 4073 2 17560810978355902980 5252454 2 18412265047009920121 5912855 24 18341053007758494115 > 654.51 14.47 4.59 2.75 0.05 4.59 0.05 -12.07 1.73 -0.17 -1.26 0.64 -0.11 -4.06 > 1363.997 > 370.3 > 2 5 10 $$$$