58770626 -OEChem-04262400133D 55 58 0 0 0 0 0 0 0999 V2000 10.2875 -0.3540 -0.3015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 1.8411 -0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4378 2.4608 -0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5294 0.6325 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 -0.3671 -0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 0.5640 0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0461 -2.5562 -0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -0.1012 0.4983 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 -2.9728 -0.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 1.3801 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 1.3524 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 0.9539 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 0.0162 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 -0.3851 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -1.2390 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 -0.7155 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 0.8616 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6596 -1.6504 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 0.6648 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -3.3538 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 -1.1643 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 1.1226 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 0.2069 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 -0.1617 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -1.2060 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4669 0.8230 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 3.3295 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9386 -1.2655 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8476 0.7637 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1660 0.8003 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5835 -0.2806 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 2.4122 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 2.1466 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 1.5730 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 0.8949 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 1.7230 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 0.1162 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 -0.7725 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 -1.2045 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 -0.5673 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -0.3036 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 1.3441 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 -0.8529 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 -4.4204 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7963 -1.8669 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -1.9798 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 1.6611 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 4.3550 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 3.2411 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 3.1880 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4994 -2.0850 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3381 1.5375 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1875 1.1494 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 1.5475 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2084 -0.1526 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 15 2 0 0 0 0 7 20 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 8 43 1 0 0 0 0 9 18 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 31 2 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 58770626 > 1 > 1 18 23 30 12 48 14 20 24 9 16 52 5 21 38 7 3 46 45 15 43 17 26 10 13 31 42 41 34 53 32 49 4 8 11 36 51 25 29 54 33 37 55 39 27 35 19 40 44 2 28 50 47 6 22 > 37 1 -0.18 10 0.3 13 0.37 14 0.37 15 0.41 17 0.69 18 0.31 19 -0.15 2 -0.57 20 0.47 21 -0.15 22 0.08 23 0.08 24 0.12 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.18 4 -0.36 41 0.37 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 51 0.15 52 0.15 6 -0.73 7 -0.62 8 -0.55 9 -0.62 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 3 5 7 15 cation 3 7 9 20 cation 6 16 18 19 21 22 23 rings 6 24 25 26 28 29 31 rings 6 5 10 11 12 13 14 rings 6 7 9 15 16 18 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0380C4C200000001 > 118.6241 > 56.053 > 100830 39 18410009905817537469 10165383 225 18343303635937144769 10299344 5 18186801379441998126 10319926 262 18270669965370191594 10411042 1 17978791539685004127 10580692 12 18410012122220362134 10670039 82 18409159996847034733 10674148 151 18333728031798367176 11135926 11 18261381244343271774 11524674 6 17489867163373441302 11719270 70 18060703888548093510 12104220 1 18340484478753513773 12107183 9 18407760322069443605 12144603 126 18187368727795358580 12592606 108 18410570729656496414 12645989 146 18129654352840916895 12741549 16 16988847224678490137 12758862 11 18201995559984417248 13761468 95 17968646113312796773 13885169 127 18411418406451474988 14251752 14 18410572886030343584 14251764 18 18335137592013411948 14856354 85 18408885165746647639 15021287 119 17531251655513526197 15064986 266 17968669344690309754 15183329 4 18040145223978063434 15230672 131 18410287012970828778 15276724 80 17458337516669743252 15419008 47 16988556884177825720 15419008 91 18130488796420547184 15461852 350 17203041980171770735 15510794 2 18060422392613173062 15849732 13 17530966882259959533 15890870 6 18337668621617716885 22224240 67 13830132798042537500 23516275 137 18189349974244642498 23522609 53 17896059705864077348 23559900 14 18198615717075351200 23569943 247 16806426038690039362 249057 3 18408040727588715644 3004659 81 18334571382854857912 335352 9 18412541029414120637 4017518 198 17489591169302800782 4073 2 17968942036690839882 4098825 35 18259701207887293820 4107672 100 18335979800788021676 42626532 9 17973168610626789235 4353968 344 18131342034591382999 44389302 135 18340760457264238834 44802255 64 17168130223412951751 5085150 59 18131348613906741182 5265222 85 18268993249114571118 5381727 24 18272933848077354127 559249 180 18411980282030283879 57527293 21 17413316016311718463 6394761 36 17989204850057466562 6691757 9 17989215854149275355 7226269 152 18131351890918912657 99344 41 18410009923714837770 > 597.32 28.42 2.66 0.94 49.52 0.72 -0.06 0.48 -1.12 -5.05 0.17 0.19 -0.11 -1.19 > 1280.367 > 330.5 > 2 5 10 $$$$