1043575 -OEChem-04242411093D 46 49 0 0 0 0 0 0 0999 V2000 -3.0349 0.9358 1.0006 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 -1.2606 -0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 -3.4210 0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -0.2469 1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -2.8900 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 0.6398 -0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 1.1081 0.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 -1.1684 0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -2.2330 0.2975 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 -3.1716 0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 2.0062 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.1492 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 2.2736 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -0.1364 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5143 -1.2842 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 3.0008 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 3.6068 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 4.3220 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -1.8458 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 4.6217 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 -0.5326 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -1.6892 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 -0.6928 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 -1.7142 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 0.5867 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 -1.0558 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1610 -2.4991 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1867 1.5281 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5361 -0.1143 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3707 1.1774 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 -1.0129 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 0.4817 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 2.7738 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 3.8498 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 5.1303 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 5.6583 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 -0.1606 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7711 -2.3545 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6777 -0.8510 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6610 -2.0561 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9926 -2.8619 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 -3.3557 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5603 -1.8771 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 2.5339 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4575 -0.3868 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1634 1.9106 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 37 1 0 0 0 0 9 15 2 0 0 0 0 10 19 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 14 21 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 30 2 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 M END > 1043575 > 1 > 1 41 52 81 92 64 48 72 42 44 60 87 36 89 12 94 51 16 90 58 88 65 38 91 24 35 50 7 54 76 67 63 34 80 73 27 79 33 49 45 17 56 5 40 55 70 11 68 46 97 69 62 30 98 84 53 61 32 39 78 93 3 20 23 75 59 96 74 29 37 43 25 77 83 85 82 18 4 8 47 21 95 10 100 99 71 31 57 6 13 26 66 9 2 15 19 28 14 86 22 > 38 1 -0.19 10 -0.41 11 -0.15 12 0.19 13 0.23 14 0.32 15 0.29 16 -0.15 17 -0.15 18 -0.15 19 0.35 2 -0.43 20 -0.15 21 0.66 22 0.54 23 0.09 24 0.28 25 0.19 26 -0.15 28 -0.15 29 -0.15 3 0.24 30 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 0.05 7 -0.57 8 -0.49 9 -0.41 > 8 > 9 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 3 6 7 12 cation 5 3 9 10 15 19 rings 5 6 7 11 12 13 rings 6 11 13 16 17 18 20 rings 6 23 25 26 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000FEC7700000001 > 58.1633 > 45.779 > 10074138 170 15881763985423279979 10439779 11 18339912719821447593 10930396 42 18267839767687169602 1100329 8 18410859866812158448 12166972 35 18272930535581013313 12788726 201 18116715110942246570 13004483 165 18411129222367235570 14068700 675 18272933778361066552 14117953 113 18340202973975418997 14394314 77 18267587901049828753 14466204 15 18409441471132123075 14955137 171 18409729556327493162 15081414 286 18268438949214792835 15439362 3 18264770041911295228 1601671 61 18408600331752102811 16087824 20 18194121815874784533 16112460 7 18341908397798194705 16992752 21 18339373981437353006 16993089 31 15983715317283946182 17492 89 18195528327311603731 18681886 176 18341604923708589923 20028762 73 18272650108682129614 20642791 13 18129390289503225308 20832881 197 18335140895107038958 21304303 172 18270688550364113592 21709351 56 18411692193463093487 22440779 20 16376683237598113618 23559900 14 18341887550005307905 24771293 8 18273214175770107576 24893992 56 18408603648621772803 3004659 81 18187367615056119462 3103668 31 18118121360043884060 3178227 256 18335715935387916473 335352 9 18409730646943335327 345986 75 17678997341369961538 4144715 1 18117002276191844834 460360 51 18118136972080381032 59755656 215 18338518517508171446 6138700 20 18339362963796913198 6371009 1 18339063961580686145 6376802 137 17703793574401237504 9981440 41 17402605745884796152 > 561.73 14.52 5.12 0.84 5.27 4.56 0.04 -7.28 3.25 -4.91 -0.2 -0.06 0.09 -0.18 > 1232.484 > 305.2 > 2 5 10 $$$$