71759803 -OEChem-04252420553D 80 85 0 1 0 0 0 0 0999 V2000 2.8381 3.1893 -2.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 1.7120 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1133 -2.3587 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 5.7437 0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 -2.9563 0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 1.3455 -0.8713 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 0.8112 -0.4556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 3.4466 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 6.3129 1.5041 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 -1.1079 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -1.2101 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 -2.4791 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -0.0458 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 -0.6356 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 -1.8577 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -3.5303 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 0.6778 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 1.8107 -0.9996 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5069 -3.9735 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 -3.5359 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 -1.3137 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 -0.3856 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -3.3169 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8913 -4.5639 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 2.3275 -2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 -2.9301 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3612 -4.1752 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 2.1461 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7450 -3.9498 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 -2.6216 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5628 -0.7050 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 -2.9552 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 -2.0099 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 4.4738 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 4.6493 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 5.5372 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1099 -1.3461 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 3.9254 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 5.8549 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 -0.2240 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -1.8089 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -2.8981 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 -2.3464 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 -0.0960 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 -0.2583 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -1.0928 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 -2.1808 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 -3.9096 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 -4.3798 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 2.5984 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 -4.9067 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -4.2330 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0991 -2.5863 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 1.6690 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 -2.5247 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 -4.2309 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7356 -5.5531 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 -4.6562 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 2.9122 -2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 1.5165 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0889 -2.8435 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 -1.9428 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5537 -3.2602 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9930 -4.9604 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7843 -3.6076 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6901 -4.9015 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -3.3748 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 0.0771 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -3.9658 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 3.6517 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 3.5109 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0649 -1.7971 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9278 -0.5164 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2186 -1.0082 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 3.5612 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 4.5875 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 3.0881 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 6.0972 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 6.7102 2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 5.0003 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 71 1 0 0 0 0 2 28 2 0 0 0 0 3 33 1 0 0 0 0 3 37 1 0 0 0 0 4 9 1 0 0 0 0 4 35 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 28 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 54 1 0 0 0 0 8 28 1 0 0 0 0 8 34 1 0 0 0 0 8 70 1 0 0 0 0 9 36 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 25 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 30 67 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 M END > 71759803 > 1 > 2 68 35 111 88 83 78 123 104 114 51 55 124 76 126 32 64 125 109 33 37 82 102 59 50 84 93 57 95 13 92 100 99 103 113 36 67 77 89 30 3 61 116 31 62 79 38 94 56 96 122 12 112 98 74 108 48 45 19 117 29 120 53 71 7 91 119 69 44 28 18 42 110 9 105 22 1 72 26 25 81 16 115 66 47 75 40 70 15 90 43 52 54 63 46 39 23 80 107 106 5 97 14 34 85 24 121 86 87 60 127 27 4 41 58 65 49 11 8 10 118 17 73 21 6 101 20 > 36 1 -0.68 10 0.18 13 0.3 14 -0.18 15 0.27 16 0.27 17 -0.33 18 0.48 19 0.27 2 -0.57 22 -0.15 25 0.28 28 0.69 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.06 35 -0.04 36 0.11 37 0.28 38 0.18 39 0.18 4 -0.02 5 -0.81 54 0.27 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.03 70 0.37 71 0.4 8 -0.49 9 -0.41 > 9.8 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 4 9 34 35 36 rings 5 7 14 17 21 22 rings 6 20 23 24 26 27 29 rings 6 21 22 30 31 32 33 rings 6 5 10 11 12 15 16 rings 6 6 10 13 14 17 18 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0446F7BB00000002 > 93.2668 > 76.301 > 11093857 51 16821689274127663863 11331351 85 18339636841140235342 11720765 8 18195242458983626691 12677640 9 18410854318105328072 12788726 201 18338526321220402038 13008946 170 17689711283160673319 13540713 5 18041291998080014950 13692114 37 17977393737544062017 13835254 42 18412260662185823874 14068700 675 18335136527246923566 15351339 4 17750492054148395811 15400415 2 17618504281473407504 15420108 30 17831857954269374443 15927050 60 17977383833155305338 16992779 147 17474690806993066635 17980427 26 17189811780008769023 18365409 1 18266739074463657061 19301679 30 18410013221928545906 21133410 230 18123458651478360520 21304303 172 18408884023390997590 22889206 1 17474384055231523928 23559900 14 18047747384627870595 23845131 108 17905886972502644329 3534868 343 18263373632337244318 4403749 210 18118684305681134504 4408954 87 17769116566147485905 4461854 278 17907037088290008505 59521099 67 18197772418275742587 6697151 62 18121478401230349223 79837 15 18195244403954945571 9896288 288 18339355246152457474 > 754.22 14.12 10.68 1.53 4.02 20.92 -0.35 -25.24 3.11 -12.88 5.06 0.2 1.24 -1.81 > 1624.641 > 413 > 2 5 10 $$$$