57763798 -OEChem-03282422103D 54 57 0 0 0 0 0 0 0999 V2000 9.1151 -0.6865 -0.0086 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 1.8783 -0.6043 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.4824 0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5703 -0.0060 -1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 -4.0689 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 -2.5611 -1.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 0.1272 0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 -0.4236 0.3210 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7226 -1.7073 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3473 0.5070 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 -0.8749 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1253 1.1462 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 0.4453 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -0.5491 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 1.7565 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 -0.2322 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 2.0733 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 1.0791 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4364 0.1225 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 0.3640 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4336 1.4192 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 1.4094 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 -1.7647 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6344 -0.5036 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7701 0.0290 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6258 2.1421 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 0.5292 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 0.9135 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8259 0.2137 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8203 1.5152 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 -2.8103 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4339 -2.2536 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 -2.4268 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1011 1.2619 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0715 -0.0191 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 -1.5615 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 -0.3603 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4180 1.7298 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 1.8407 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -1.5726 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 2.5516 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 -1.0340 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 3.0997 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 2.4637 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5563 -1.9444 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -1.8966 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6720 -1.5158 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -1.0197 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6299 3.1551 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 -0.5269 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7680 -0.2500 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9779 1.9680 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7593 2.0532 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 -4.7406 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 5 31 1 0 0 0 0 5 54 1 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 22 44 1 0 0 0 0 23 31 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 29 1 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 30 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 53 1 0 0 0 0 M CHG 1 8 1 M END > 57763798 > 1 > 1 7 13 11 5 9 2 6 8 12 3 4 10 > 44 1 1.09 10 0.11 11 0.37 12 0.37 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.03 19 0.33 2 -0.08 20 0.33 21 0.04 22 -0.18 23 0.57 24 -0.15 25 -0.11 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.66 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 -0.57 7 -0.84 8 -0.18 9 0.11 > 7 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 5 6 31 anion 5 2 8 19 20 21 rings 6 1 7 9 10 11 12 rings 6 13 14 15 16 17 18 rings 6 19 21 24 26 29 30 rings > 31 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 037167D600000001 > 86.2184 > 50.892 > 10 15 10015579493632308636 10168742 298 18200611220571968462 10299344 5 17821447954160460784 10391435 84 18272929444632965770 10674148 151 18113617889117267624 10677351 14 18338805610681478228 11135926 11 18260539018420415303 11315181 36 17203328932059964961 11524674 6 17632577172100737799 12089408 11 18259988184052634764 12498461 61 18272086128701772743 12643181 29 18413107269238851747 12728208 25 17774725269007400402 12758862 56 18260827128931720713 13885169 127 18410012109220039377 14251764 46 17775284945599266177 14856354 85 16009038298389899601 15152005 290 18338797811828626533 15230672 131 18408881828794695291 15347591 1 18195528314758881353 15419008 91 18339059554828956000 15510794 2 18201719557085944438 1754911 235 11241972589715007136 18603816 31 17489296526150662095 18608769 82 18409164407329704156 19841028 212 18337389319857827346 20105231 36 17967542289901319715 21133665 82 18410293567839209427 21360443 120 16732700528436080731 21362267 313 11815632839338320452 21792934 111 18060412513445230600 21792961 116 18342735174617899513 22164985 6 18113614591373259158 22224240 67 12967126108495485372 232437 2 18334577931925798585 23559900 14 18270675493922165969 249057 3 18333169479580720221 335507 130 18040720268195406661 4017518 198 18342736309338722335 4073 2 17968099784650084985 44389302 135 18339634544351064770 44802255 64 17749378232411327567 4625314 4 18410574007033002204 4874694 18 18343580720676771551 58083652 198 15697995271025679882 58902169 19 17603874432845307884 59521270 166 18187360984096334101 6126387 218 18131068225276694385 6201320 215 16414365455745401553 6691757 9 14692569957477395381 67123 10 18260268534428272348 99344 41 18412825785018605143 > 612.23 37.19 2.64 0.86 33.79 2.29 0.06 5.05 -0.7 -4.75 0.31 0.46 0.15 0.57 > 1294.84 > 342.5 > 2 5 10 $$$$