57309516 -OEChem-04252406043D 54 57 0 1 0 0 0 0 0999 V2000 1.4312 2.7003 1.8143 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -0.6515 1.8702 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 -3.0485 0.2524 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.9506 -2.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -0.1645 -2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 1.5522 -2.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 2.2292 1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0638 0.4997 0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 1.5399 -0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 1.5671 -0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 -2.1935 1.7242 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 -2.1193 -0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 1.4094 0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6543 -1.2911 -0.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 -3.4973 -1.3636 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 1.6162 0.6082 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4271 2.2689 -0.3051 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5285 1.8918 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 1.2000 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 1.1876 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 1.6427 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 0.7442 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 0.9094 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 1.6253 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 0.8258 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -1.7781 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 -3.1190 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 -2.9892 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 -3.0951 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -0.6383 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -1.4243 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 -2.5659 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2893 1.2154 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 0.6240 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 3.3536 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 0.7814 2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 2.2331 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 1.0198 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 1.5659 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 0.4541 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -0.3961 -3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -2.8970 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 -4.1388 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -2.0183 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -3.7643 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 -1.8680 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 -4.1042 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5179 -2.9208 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 -1.1429 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4558 1.6807 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2872 1.9774 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1020 0.5111 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8443 -3.2538 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7466 -4.4729 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 41 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 10 38 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 46 1 0 0 0 0 12 26 2 0 0 0 0 12 29 1 0 0 0 0 13 25 2 3 0 0 0 14 30 1 0 0 0 0 14 32 2 0 0 0 0 15 32 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 31 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 57309516 > 1 > 1 10 54 32 44 56 40 41 30 55 47 45 29 38 43 23 26 57 48 33 37 36 31 53 58 5 27 4 49 46 24 21 6 50 28 16 35 52 8 20 42 51 14 7 9 34 12 25 13 18 15 17 22 19 3 39 11 2 > 38 1 -0.45 10 -0.65 11 -0.82 12 -0.7 13 -0.51 14 -0.57 15 -0.88 16 0.44 17 0.28 18 0.58 19 0.12 2 -0.37 20 -0.28 21 0.37 22 0.37 23 0.71 24 0.63 25 0.54 26 0.64 27 0.37 29 0.25 3 -0.08 30 0.14 31 -0.11 32 0.46 33 0.28 38 0.37 4 -0.57 41 0.5 46 0.4 49 0.15 5 -0.65 53 0.4 54 0.4 6 -0.57 7 -0.57 8 -0.22 9 -0.39 > 10.4 > 15 1 10 donor 1 11 donor 1 13 acceptor 1 15 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 11 12 26 cation 3 14 15 32 cation 3 5 6 23 anion 4 9 16 17 18 rings 5 3 14 30 31 32 rings 6 1 9 16 19 20 21 rings 6 11 12 26 27 28 29 rings > 33 > 2 > 0 > 0 > 1 > 0 > 1 > 14 > 036A794C00000001 > 74.1861 > 76.438 > 11513181 2 18202848742506496086 11796584 16 18201725080530158885 13533116 47 18272367530088669433 13583140 156 18057865996959528240 15001296 14 18408601483035349307 15250474 111 18409727400269585351 15537594 2 18337973262871977579 16067690 210 16414917422744520259 17138139 8 18339654450679611582 1813 80 17458632155262461612 20764821 26 17822305603321590154 20775530 9 18335421231622303258 21033648 29 15267060281437848105 21703447 108 17841703317040815185 23559900 14 18058740224889286025 25222932 49 17987506169154225276 3004659 81 18187651254042096008 338550 245 18333452044940794019 3633792 109 18196361534509806217 463206 1 18335139812622300107 513532 50 17775288266231523982 66674814 147 18040706004678102082 6823239 73 17917722262273493486 > 626.46 13.37 4.36 2.02 16.86 3.33 -0.79 2.95 1.09 0.47 0.11 -2.58 -0.84 -1.62 > 1295.676 > 361.9 > 2 5 10 $$$$