67526634 -OEChem-04252421163D 65 68 0 1 0 0 0 0 0999 V2000 7.8994 -3.2749 1.6409 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -1.7370 -1.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 2.9998 1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 0.8988 -1.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1292 -0.3850 -0.0333 N 0 0 2 0 0 0 0 0 0 0 0 0 -7.2071 -3.0371 0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 1.5311 -0.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 2.6853 1.1496 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 0.5040 0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8523 -2.6998 0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2612 -1.5705 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4827 -0.7289 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0697 -1.8569 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5667 0.6900 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 -3.9487 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 1.3883 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 1.1296 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6923 2.2946 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 1.7981 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 2.9110 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 0.5603 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 2.1811 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 -0.8486 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 1.8680 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 2.5937 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 0.8421 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 2.2757 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 1.2314 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -3.0737 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -0.1470 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 -1.4509 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8533 0.1002 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -2.5075 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.9564 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3248 -2.2602 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 -2.3752 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -1.9208 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 -1.3291 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4762 -1.0261 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1399 0.1445 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 -1.5166 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0534 -2.1318 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6027 -3.7573 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2609 0.3324 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 1.4569 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9073 -4.3315 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 -4.7482 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 -3.7286 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 0.3970 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 2.5198 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 3.6259 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 0.8504 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 0.6166 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 -1.1698 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -0.9091 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 3.4076 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 0.2487 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 2.8318 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 -3.7099 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -3.4263 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -3.1453 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 -1.6506 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 1.1135 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 -3.5227 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0162 -0.7643 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 22 2 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 26 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 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 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 M END > 67526634 > 1.2 > 8 5 88 16 80 44 2 23 53 26 13 4 99 136 15 35 34 106 138 133 71 7 27 38 19 100 126 134 14 32 79 92 25 98 29 68 77 93 3 62 31 28 67 37 127 9 65 111 94 120 55 130 1 70 112 50 6 84 56 115 18 45 95 123 125 101 129 104 52 69 72 114 135 105 90 49 33 89 82 86 40 121 118 61 63 60 117 131 39 54 140 119 48 81 58 41 51 75 42 20 30 83 73 116 97 124 64 17 139 78 113 76 74 12 87 47 102 21 11 132 107 22 43 91 108 109 137 122 36 128 57 10 85 66 96 46 103 24 110 59 > 45 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.27 14 0.41 16 -0.14 17 -0.15 18 -0.15 19 0.43 2 -0.56 20 0.16 21 0.3 22 0.54 23 0.28 24 0.09 25 -0.15 26 0.16 27 -0.15 28 0.39 29 0.28 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 4 -0.17 43 0.36 49 0.15 5 -0.81 50 0.15 51 0.15 56 0.15 57 0.15 58 0.15 6 -0.9 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.48 8 -0.62 9 -0.62 > 11.2 > 9 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 1 6 donor 6 30 31 32 33 34 35 rings 6 5 6 10 11 12 13 rings 6 8 16 17 18 19 20 rings 6 9 24 25 26 27 28 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04065FEA00000008 > 109.9646 > 45.674 > 10693767 8 17968091976895341482 10939801 23 18200310052558190204 11135609 99 18410572920300326886 11135926 11 18200308815544513693 12035758 1 16415474952586570372 12539747 72 15624287185696953011 13383668 362 18269543009603456056 1361 4 18335986479451552652 13782708 43 18186804681744652988 13811026 1 18412544301815684015 14211702 104 18343029873613707470 15230672 131 18260258626233905339 1577012 14 18338246998276403820 16990366 60 18340764939732262377 16994733 274 11455886953665824502 19841028 212 18333730222031494082 2026 5 18187925041064868163 21130935 74 18340768144505644264 21424621 283 11672068544731165109 21585481 151 18269277855671346094 21585483 132 18041552556091909874 21792938 703 18113623396130050002 21792965 2 18339642248388425726 23522609 53 18046661982337187052 23569943 247 17973438798799224258 24983565 74 18043519518096703034 25025965 108 18059561526153476975 3178227 256 18060143180108417325 3383291 50 18343580750393629582 3504750 166 18119248355515500616 406291 66 18409446990133813411 4169191 19 8935010274144833759 439807 62 18336267924785329349 4616759 239 17561371656571766635 4756088 132 17548693436378720039 5718773 13 18409165510804074224 6081469 158 18040430010791187383 6376802 90 18120937209913286677 9896288 288 17916595228759184737 > 670.5 24.28 4.52 1.39 7.56 2.12 0.01 22.49 -6.11 -2.66 -1.11 1.1 0.04 -1.77 > 1428.114 > 373.2 > 2 5 10 $$$$