59989084 -OEChem-03282408233D 61 64 0 1 0 0 0 0 0999 V2000 6.1114 1.8158 -0.4134 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 1.9019 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 1.7620 1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 2.2728 -0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -1.5360 0.4661 N 0 0 1 0 0 0 0 0 0 0 0 0 4.2218 0.1182 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 -3.4387 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4903 -3.3697 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 -4.7011 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3499 -2.9953 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 -1.0938 1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 -1.0626 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4283 -1.1169 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 0.4168 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9205 -0.1782 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 0.9119 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 1.2607 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 0.8374 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 1.4437 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 1.2951 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 1.9013 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 1.8271 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 3.2831 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 3.8443 -1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 1.3666 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5713 0.2065 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -0.5601 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 -0.3382 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 -1.9198 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9733 -1.6862 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8425 -2.4686 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 -3.2464 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 -3.0958 -2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 -3.0268 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -5.2510 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -5.3235 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 -3.4610 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 -3.3986 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 -0.0855 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5865 -1.7343 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -1.2422 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -1.6125 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8470 -0.8029 2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8162 -2.1240 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 1.0507 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 0.5753 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0138 -0.2226 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 -0.4874 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 0.4234 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 1.5050 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 1.2343 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 2.3146 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7832 3.8328 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 3.3758 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 4.9012 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7577 3.7410 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 3.2925 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7456 0.2667 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 -2.5400 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9604 -2.1275 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9515 -3.5153 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 25 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 59989084 > 1.2 > 1 117 114 99 38 50 59 110 98 100 106 11 122 65 47 130 96 62 111 115 33 92 116 75 14 135 45 76 134 34 124 43 85 60 88 17 51 32 24 23 126 125 77 63 107 82 61 104 118 94 80 93 52 83 87 89 58 123 79 91 7 97 69 81 128 55 41 35 120 101 4 8 121 105 131 12 53 46 29 39 66 16 44 71 108 86 70 119 26 95 74 31 54 90 109 5 84 102 30 57 19 25 127 40 129 42 18 36 112 64 113 68 56 3 72 37 73 15 78 133 27 48 6 49 103 67 13 22 132 20 21 28 2 10 9 > 42 1 -0.08 10 0.37 11 0.27 12 0.27 14 0.14 15 0.06 16 -0.14 17 0.66 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.08 23 0.28 25 0.44 26 0.04 27 0.23 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 4 -0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.19 8 -0.2 9 -0.2 > 13.6 > 5 1 3 acceptor 1 5 cation 5 1 6 25 26 27 rings 6 16 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03935C5C00000001 > 66.9649 > 25.444 > 100830 39 18187929426300635453 10305334 12 18413673512889838303 10580692 12 18259988175805766832 11796584 16 18272941535377353852 12107183 9 18412551998016926145 13761468 95 18041548145466367565 14400156 162 17895210908820164691 15021287 119 17458071473268206573 15183329 4 16732979838743985792 15361156 5 18113910402407594932 15439362 3 17683234773674927885 21987440 362 17755582638418625061 23522609 53 18120967085305045964 3504750 166 18341330093331181271 4098825 35 18040157306085668228 5080951 261 17417806284286489519 5085150 59 17561084747866165295 5104073 3 17416411067605908314 531348 171 18410011053095317315 > 614.24 22.21 4.84 1.51 29.19 2.81 0.15 5.15 -3.43 -8.33 2.53 -2.62 0.31 -2.08 > 1279.676 > 351.3 > 2 5 10 $$$$