54691185 -OEChem-04192419333D 54 57 0 1 0 0 0 0 0999 V2000 5.1197 2.8263 0.4468 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -1.4391 1.7838 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 0.8815 2.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8466 -2.7564 0.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -2.0520 -1.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6324 1.4893 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -2.7800 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6275 -1.8820 0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 -2.9623 -0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 2.8158 -0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 -1.2023 -1.3422 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 0.7227 0.7724 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3326 -0.8267 0.6009 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1170 1.3061 0.8123 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9580 0.8691 -0.4096 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2203 1.3643 -0.3142 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9630 -0.6301 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -1.2464 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 -1.3926 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 0.8020 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 1.4995 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7921 -0.6563 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -1.4031 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 0.6233 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 -0.7834 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 3.1474 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 3.3933 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 2.7238 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1048 -1.3098 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 1.1594 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -1.5968 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9127 0.3366 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7744 -1.0408 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 0.8909 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 2.4002 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 1.2149 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 1.1236 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -1.0167 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 1.2110 2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 2.7072 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 2.9244 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 4.2356 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 2.8617 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1723 3.5405 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7161 4.4033 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 3.2627 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 3.2198 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 -3.0490 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -3.0663 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 0.7497 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6492 -1.6678 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 -0.7218 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5486 -1.6113 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -3.3271 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 19 1 0 0 0 0 4 48 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 29 2 0 0 0 0 9 31 1 0 0 0 0 9 54 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 54691185 > 0.8 > 1 2 3 > 43 1 -0.18 10 -0.81 11 -0.8 13 0.48 14 0.28 15 0.28 16 0.33 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 0.49 21 -0.17 22 0.03 23 0.05 24 0.03 25 0.03 26 0.27 27 0.27 28 -0.3 29 0.62 3 -0.68 30 0.18 31 0.08 32 -0.15 33 -0.15 38 0.4 39 0.4 4 -0.53 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.53 > 2.4 > 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 12 13 14 15 17 18 rings 6 12 13 16 19 20 22 rings 6 15 17 21 23 24 25 rings 6 24 25 30 31 32 33 rings > 33 > 4 > 1 > 0 > 0 > 0 > 1 > 132 > 0342857100000001 > 123.8671 > 81.324 > 10 15 18269544088040992104 1100329 8 17614841808156604011 11578080 2 17559656520889437968 11828532 37 16738348943555892275 11963148 33 18193551405357961507 12107183 9 17832421995455732042 12107698 1 18409163316276194050 12166972 35 18343305881582626136 12236239 1 17775289403902043630 12403259 226 18411697694836651465 12403260 363 18409450288647539396 12422481 6 18194709032461442057 12467345 10 18408885139971282882 12788726 201 18334568058196801793 13140716 1 17837494424493349656 13224815 77 18060147530925839520 13583140 156 18131344250488746736 13911987 19 17417813971655638620 13944108 23 16025339296057807292 14341114 176 18335424599066287774 14347332 77 18410007732758543431 14790565 3 18263655129480121660 15196674 1 18411700963321951468 15927050 60 14017315383362317751 17349148 13 18413109437722361792 17492 89 18411140199533868134 17844677 252 18411424994741292558 17899979 129 16890873823251774517 18681886 176 18343861105306470466 19958102 18 18187919560781199671 200 152 18202563977436343767 20715895 44 17981889644437301064 21033648 144 18265328409039374364 21033648 29 17845918651020847010 21236236 1 18413108334200811145 21267235 1 18341058462762209294 21315764 268 18410849993247373364 21792934 111 18335146406251524745 22393880 68 18188767223921155900 23402539 116 18334574646708528733 23559900 14 18410570687023172120 24771750 20 16886962289487594125 3380486 145 18047490086390795307 3493558 16 18261118525061442604 350125 39 18412829087932507361 463206 1 18128533958423076343 5104073 3 18339923723506444144 5283173 99 18336262336669172712 9709674 26 18409175402171688198 > 624.08 12.44 3.66 1.13 3.14 1.36 0.2 -1.69 -0.3 -0.67 -0.31 -0.59 0.17 0.55 > 1377.972 > 332.2 > 2 5 10 $$$$