53383130 -OEChem-03292411203D 63 67 0 1 0 0 0 0 0999 V2000 0.4358 -6.2980 0.7034 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -5.4633 1.7322 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -5.5874 -0.4385 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 0.5635 -1.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -0.2158 -0.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 -0.1804 -0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 1.0436 0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 3.0763 0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 -0.1423 -1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 1.2400 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 -1.2428 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7710 1.5199 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1563 -0.9589 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8076 0.4171 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 -0.0046 0.4255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8665 0.1785 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -1.3836 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 2.3095 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 0.8031 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -1.7257 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 -2.3146 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 3.3012 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 1.9237 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 2.6010 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -2.9985 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -3.5875 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -3.9294 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 4.5659 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 1.7119 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 3.8633 2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 4.8472 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -5.2909 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 0.7013 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 2.5222 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 0.5011 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 2.3220 -2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 1.3115 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 -0.3318 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 2.0256 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4660 1.3007 -2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 -2.2124 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8737 -1.3289 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2790 2.4806 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 1.6137 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 -1.0265 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9355 -1.7277 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5098 0.4272 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3933 0.6146 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -0.4427 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 0.0540 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -1.0138 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -2.1072 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 1.8878 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -3.2453 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -4.3066 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 5.3413 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 4.0781 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 5.8302 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 0.0657 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 3.3109 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3489 -0.2851 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 2.9524 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 1.1557 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 49 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 22 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 11 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 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 52 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 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 37 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > 53383130 > 1 > 1 9 34 29 31 38 24 42 18 17 14 27 21 5 33 37 48 8 2 28 7 49 40 30 10 35 13 47 23 45 46 36 26 16 39 32 19 22 50 43 41 3 6 44 20 12 4 11 25 15 > 46 1 -0.34 15 0.5 16 0.57 17 -0.14 18 0.12 19 0.63 2 -0.34 20 -0.15 21 -0.15 22 0.18 23 0.36 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.09 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 49 0.37 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.48 8 -0.63 9 0.3 > 8.2 > 9 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 6 17 20 21 25 26 27 rings 6 18 22 24 28 30 31 rings 6 29 33 34 35 36 37 rings 6 7 8 18 19 22 23 rings 6 9 10 11 12 13 14 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FDA00000001 > 102.307 > 45.703 > 10010297 198 17979943539236946153 10165383 225 18259983812398322637 10190108 129 18339092562026730945 10653451 467 17904503035721005739 10675989 125 18411983546648579748 11135609 187 18335139795653712964 11297750 10 17402060388159415146 11421498 54 18412543180903131185 11488393 25 18115014191823187399 11578080 2 17686907523893682572 11763715 3 17483914299982876847 12160290 23 16958414009188570875 12293681 160 18342181102166615928 12440605 4 18054244128236940609 12788726 201 18272376369268735176 13911987 19 18336557108653511844 14028597 1 18343304725856693377 140371 6 17693081973789940711 14114211 68 18261686908549023885 14400156 260 17985283880415006137 14790565 3 18262796397148438343 15219462 58 17685820910605740025 15351339 4 18411978052984033217 15775530 1 17475509959338336136 15927050 60 17838357189461492504 16090146 7 18190485881340264332 17627616 140 18267590104679027809 19311894 1 17916866962575592215 19319366 153 18410568492062606887 20775438 99 17193168550427347615 20832881 197 18272369832054405373 21927370 108 17541097563055107050 22440779 20 16740889939942312714 23536364 44 18272931605350675637 283562 15 18342182141733499816 3178227 256 18338525248101128505 3383291 50 18339365262079073194 3418910 222 17685769126391982130 3729539 64 18410012160743244740 4058900 60 18334582330320293909 469060 322 16248830427412495469 5265222 85 18117003388514196868 6376802 90 17833544974790665616 6679774 75 18042383855359470402 9658208 31 18048029967504806177 > 712.94 11.57 8.04 1.94 5.64 11.82 0.06 -6.13 -9.46 -3.65 6.09 -0.27 -1.17 -2.01 > 1566.75 > 381.5 > 2 5 10 $$$$