4138161 -OEChem-05241323473D 50 53 0 1 0 0 0 0 0999 V2000 6.2950 1.0381 -0.9596 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 0.8051 1.1362 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -1.2680 2.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 1.7365 -0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 0.3812 0.6074 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9918 0.2511 0.5534 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 -1.1195 0.9735 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9607 -1.0563 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 1.0333 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 0.9292 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 2.4950 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8604 1.4798 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 2.8698 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2351 2.8507 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 -2.1999 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.6205 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -2.1531 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -3.2354 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 1.6358 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -0.0175 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 -3.1437 -2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5139 -4.2260 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 2.0102 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.3569 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -4.1801 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 1.3707 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 0.7356 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 -1.5843 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 -1.4065 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 1.6893 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2761 0.1221 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 2.9476 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 2.9785 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9469 1.5840 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 0.7700 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 3.8887 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 2.2133 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6049 3.5674 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 3.2104 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 -0.5126 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -1.3511 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -3.2998 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 2.0852 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -0.7856 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 -3.1074 -3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 -5.0333 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 2.7831 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 -0.1425 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -4.9512 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 -0.2826 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 3 40 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 M CHG 1 5 1 M END > 4138161 > 0.8 > 4 24 27 2 15 17 21 25 1 28 9 3 6 13 26 7 22 11 19 10 20 18 12 23 14 8 5 16 > 34 1 -0.34 10 0.49 11 0.1 15 -0.14 16 0.35 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.96 3 -0.68 4 -0.36 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.83 6 -0.69 7 0.91 8 0.49 9 0.6 > 5.6 > 8 1 3 acceptor 1 3 donor 1 4 acceptor 3 5 6 9 cation 5 5 6 7 8 9 rings 6 15 17 18 21 22 25 rings 6 16 19 20 23 24 26 rings 7 5 9 10 11 12 13 14 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 003F24B100000004 > 95.2466 > 40.634 > 10369192 42 18408329873841572269 107951 10 18040443191434493130 11524674 6 18272645728268882470 11578080 2 16301190455701731319 12156800 1 16125798722775686854 12553582 1 17042895058033656018 12655364 131 14260534348782673132 12788726 201 18122608720198934366 13004483 165 17622437663856554326 13257819 101 17313930932295236749 133893 2 17911536302228125443 13540713 4 17899427389984406465 13681431 1 17623852318936215711 14659021 117 17905877434218978864 14713325 29 18336265747305858963 15042514 8 18120664788120720835 15439362 3 18049438150037591301 15463212 79 18265040500580806002 15664445 248 17260183294967865607 16752209 62 18269260438829686187 167882 2 18267303119037730230 20197701 30 18412539886362060548 20511986 3 17895182351482950720 20554085 129 18057298652884954305 20602899 9 17917714616709226659 20775438 99 16832867395110050703 21033648 29 18272356594954864776 21344244 246 18272367517035235639 22182313 1 18266763340364091150 23419403 2 17687794525340262131 23559900 14 18051399674254117393 23598288 3 17898586524589963754 23728640 28 18268151031655386578 3027735 51 17916299605501123854 3298306 158 18339085891324925726 3411729 13 18118682124169641705 376196 1 18188478082729229961 38695281 34 18340201903805453198 4015057 19 16630242623533260776 4017518 198 18201715112534038430 44249763 50 18197213866490814204 44802255 64 18338248162559960454 46194498 28 17907004094451460957 497634 4 16082218587666613898 5265222 85 18337121167315456204 532947 4 18196939876976832326 5385378 56 18268720411327636161 559249 180 18333446535246800792 59755656 215 18336268925618425389 6669772 16 18272374127148075318 81228 2 17694487548718115627 9862522 239 18336255795359991440 9981440 41 18408887308908682025 > 519.4 8.93 4.88 1.49 8.51 5.72 0.06 -10.28 0.81 0.02 2.21 -0.3 0.85 0.86 > 1129.616 > 284.6 > 2 5 10 $$$$