71174673 -OEChem-04262409573D 67 71 0 1 0 0 0 0 0999 V2000 2.9485 -5.3976 1.3747 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 1.2965 1.7160 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -2.1061 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 3.1032 -0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -1.8865 -2.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 3.8890 -2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 1.3534 -1.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 -1.4679 -1.0865 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4674 2.2429 -0.9459 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1556 -0.8418 -2.1938 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6870 3.0669 -1.5029 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1231 0.2284 -1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 2.2075 -2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -2.4664 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 1.6864 -2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -3.0258 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 0.8259 -1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 2.1208 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -3.4071 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 1.5235 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -2.9236 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 2.5998 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 1.4337 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 -4.2367 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 1.0819 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -3.2980 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 3.2482 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 0.5329 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 1.6983 2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -4.5990 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 1.7228 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -4.1331 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 2.8076 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 -0.1034 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 1.0621 3.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 0.1613 3.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -0.6882 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 1.4340 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 -0.4412 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 3.7524 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 -0.2782 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 0.5729 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 1.6380 -2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 2.8579 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 -2.0153 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 -3.3119 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 1.0850 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 2.4986 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 -3.8942 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -2.2688 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 0.6051 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 -0.1245 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 2.3212 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 3.1143 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 -2.5224 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 4.4747 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -4.6099 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 0.2384 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -2.9360 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 4.0936 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 0.3395 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 2.3952 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 -4.4185 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 3.3084 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 -0.7987 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 1.2675 4.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -0.3330 4.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 55 1 0 0 0 0 6 11 1 0 0 0 0 6 56 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 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 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 23 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 57 1 0 0 0 0 25 31 2 0 0 0 0 25 58 1 0 0 0 0 26 32 2 0 0 0 0 26 59 1 0 0 0 0 27 33 2 0 0 0 0 27 60 1 0 0 0 0 28 34 1 0 0 0 0 28 61 1 0 0 0 0 29 35 2 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 71174673 > 1.6 > 1 45 19 100 76 39 98 93 81 9 44 102 47 94 8 3 103 67 70 34 96 43 91 97 41 42 53 24 35 23 82 48 55 80 72 16 10 77 104 11 62 58 75 83 46 27 22 38 73 88 28 79 21 85 63 31 99 32 33 26 86 50 60 57 92 30 68 5 78 59 64 87 89 14 66 69 13 29 84 65 36 95 101 71 90 18 17 51 105 6 7 4 37 49 25 61 54 40 2 15 12 74 56 20 52 > 47 1 -0.19 10 0.28 11 0.28 12 0.27 13 0.27 16 0.14 17 0.14 18 0.41 19 -0.14 2 -0.19 20 -0.14 21 0.08 22 0.08 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.36 5 -0.68 55 0.4 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.68 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.81 8 0.28 9 0.28 > 9.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 6 19 21 24 26 30 32 rings 6 20 22 25 27 31 33 rings 6 23 28 29 34 35 36 rings 6 3 8 14 16 19 21 rings 6 4 9 15 17 20 22 rings > 36 > 2 > 2 > 0 > 0 > 0 > 1 > 1 > 043E0A1100000001 > 99.9584 > 60.96 > 10032420 55 17393354034094505258 10305334 12 17703796946203986345 12422481 6 18335143102445929464 12788726 201 17263311899443629959 14020679 6 17987821694869581156 14028597 1 17845651581818159767 14705955 166 17413866862334981344 14955137 171 17624719867796605919 15444296 8 15430026639442688862 16067690 210 15984808321049558552 16112460 7 18272086098467618840 16120349 306 18341879823026715912 20764821 26 18189069718753072678 21796203 349 17838077913444857754 229767 44 18192988451292948898 3027735 51 18267567173890566471 35225 105 16908398243280009169 4112364 45 17342957940601054265 4616759 239 17334463479000730808 469060 322 18262517121621926341 508180 173 16050470038468812900 5265222 85 18334300868935926204 6004065 56 16756038491443735973 6376802 137 17125063691938029975 > 697.86 8.89 6.95 3.22 2.27 8.64 -0.8 -5.57 -7.59 6.76 -0.4 -3.02 -1.43 0.17 > 1513.004 > 381.6 > 2 5 10 $$$$