69675057 -OEChem-04162400373D 69 73 0 0 0 0 0 0 0999 V2000 0.5043 1.2334 0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 2.2410 -0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 0.1995 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 -1.8243 -0.4939 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 -1.0295 -0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7425 1.2851 0.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1079 -0.3229 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7041 0.0108 0.1671 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 -0.5496 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4415 -0.6055 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 -1.8088 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7969 -0.1221 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -0.2434 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -1.2772 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7804 -2.8355 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -2.5509 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4177 0.8125 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0814 1.2182 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 -0.9951 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3916 1.6856 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1334 -0.5278 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 0.1691 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 0.1269 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 0.0498 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7411 0.0233 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0365 0.7056 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0499 2.6744 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8154 0.3861 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 -1.0780 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 1.2933 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 -1.1166 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 1.2548 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3118 1.1236 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8180 -0.7359 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9597 1.4647 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4658 -0.3947 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 1.0704 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5622 -1.4690 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0758 0.4583 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 1.1706 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 0.7617 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -3.8284 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 -3.3454 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 1.9215 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6221 -2.0428 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5620 2.7358 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8957 -1.2460 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -1.8235 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7956 2.9379 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5221 3.3418 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1186 2.8844 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6483 -0.0345 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9249 -0.4258 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7813 0.9021 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -2.0027 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 2.2408 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 -2.0609 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 2.1984 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9901 1.7443 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1032 -1.5951 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0882 -0.9210 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6449 2.3225 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7901 -0.9909 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1000 -2.3941 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3483 -1.3446 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6457 -1.6085 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0997 1.4965 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8597 0.4371 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0918 0.0662 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 37 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 40 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 5 48 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 24 1 0 0 0 0 8 37 1 0 0 0 0 8 61 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 26 35 2 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 34 36 2 0 0 0 0 34 60 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > 69675057 > 1 > 1 5 7 6 4 3 9 8 2 10 > 57 1 -0.57 10 0.13 11 0.23 12 0.05 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 0.09 24 0.12 25 0.1 26 0.09 27 0.37 28 0.37 29 -0.15 3 0.03 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.54 38 0.37 39 0.37 4 -0.57 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 5 -0.55 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.37 62 0.15 63 0.15 7 -0.84 8 -0.55 9 -0.15 > 9 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 cation 1 7 cation 1 8 donor 3 3 4 10 cation 5 3 4 9 10 11 rings 6 12 17 18 19 20 21 rings 6 23 24 29 30 31 32 rings 6 25 26 33 34 35 36 rings 6 9 11 13 14 15 16 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0427283100000001 > 148.5836 > 66.08 > 10580692 12 18413671301756003985 10883706 142 16370443354015972046 11061554 47 18114178589378601637 11443803 9 17095243614053976723 11476731 38 17917712400453308796 12013929 94 18341896304024460531 12559415 86 13614254654637140419 12559415 90 18114176402496176133 12664476 115 18410852162158307168 12741549 16 15140680284769287486 131240 100 18334577971134405553 13740195 50 18186523211173289833 13947947 74 18060137635432271984 14251764 46 18113618976329217475 14251920 1 18333449837258902224 14251920 17 18412262847939009893 14344974 52 18335139808696402563 15061470 23 18260546706696523301 15065858 18 18187363191134381055 15219723 13 17023174995911296490 15343295 20 17749390370236701844 15347591 1 9510298942109039112 15510794 2 18260833679120655067 155225 1 18413670219424297192 15890870 6 18342738511744061598 16728433 110 18409730651164286997 16992610 120 14549017689274534277 20105231 36 10159689205830558085 20501277 279 18342175583592037488 21057603 192 8646503916370286331 21362267 2 18340753923474489744 21792934 111 12035736435598523206 232437 2 18410573976561523051 23399689 5 18334860551020842548 23581129 1 18409448085244608529 24893992 56 18272366482575247410 3991529 128 17418095429204449973 44389302 135 13695582257454074888 4874694 18 17385446509639413707 57303763 39 17560795589941730103 57828716 42 18410293645338830363 67123 10 18409730647306948501 9663363 56 17312821576660517909 9937071 3 10809343335199296652 > 760.98 60.35 2.14 0.77 25.12 0.29 -0.01 -19.65 3.33 -3.31 -0.37 0.56 0.09 1.84 > 1674.72 > 409.8 > 2 5 10 $$$$