889170 -OEChem-05082408273D 40 42 0 0 0 0 0 0 0999 V2000 -0.1524 1.3128 -1.8127 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 0.5045 -3.1169 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 2.5325 0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 0.3844 0.5236 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9207 -1.3217 0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 0.3608 -0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 0.3363 1.8575 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 0.6902 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -1.0260 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1049 0.1203 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 -1.5726 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 1.3837 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 -1.8788 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 1.0409 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 0.5546 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.6971 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -0.1715 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -1.5448 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 0.6907 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -2.0626 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 0.1729 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -1.2038 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0847 1.7717 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 0.2578 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 -1.5788 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 -1.1726 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1653 0.6491 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0426 0.3045 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -2.6508 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 -1.1123 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 -1.4268 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9838 -1.7267 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9267 -2.9609 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 0.5188 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -0.0032 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -2.2222 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 1.7645 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 -3.1345 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 0.8416 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4659 -1.6069 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 889170 > 0.6 > 1 17 8 20 5 9 19 10 14 11 15 3 18 13 6 12 16 7 4 2 > 29 1 -0.24 10 0.27 11 0.27 12 0.62 13 0.27 14 0.12 15 0.21 16 0.58 17 0.12 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.15 3 -0.57 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 5 -0.81 6 -0.29 7 -0.9 8 0.3 9 0.3 > 4.2 > 8 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 5 1 6 14 15 16 rings 6 17 18 19 20 21 22 rings 6 4 5 8 9 10 11 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000D915200000001 > 82.4393 > 40.596 > 10447042 23 18341040895644335887 11578080 2 18115008784417800981 11796584 16 18342737369424977755 12107183 9 17622167858500874122 12236239 1 18187366536729099809 12596602 18 17561082505634364602 12616971 3 17749403559142602337 12633257 1 16630240415561510223 12892183 10 18059566937489567456 13140716 1 14979086194916968728 13533116 47 18335983142467490624 13544653 18 18408044013222665056 13583140 156 17916568844421559960 13911987 19 15647350606284075522 14341114 328 17917991681218683114 15188451 53 18336536153697965818 15788980 27 18186240619357473385 15848700 24 17095244688185975492 17349148 13 17822298967844504208 17357779 13 16588021295121414676 17857418 61 18411696577997045995 17959699 21 8718536229754910494 1813 80 17676210135038083198 18222031 100 17530684295287489702 18785283 64 16486397936212484240 192875 21 17676776430359792068 19784866 170 15841552964072947404 19784866 240 18113618993134735439 200 152 17458344126065261336 20028762 73 18413384332963273094 204376 136 14548730707912327180 20600515 1 18059586741415770041 20645477 70 16516263914849730012 21637258 2 18336533984781731275 21673915 165 18412261709973526402 21756936 100 11383823879191286036 21857420 4 14425494399487218531 22079108 93 13110957652108092799 221357 26 15647043885405040983 22224240 67 15410607116369792846 22393880 68 15357980122351958353 23402539 116 18409163299222795537 23402655 69 9223220863323885226 23557571 272 17703243810076834032 23559900 14 18341602742002366745 2637199 183 9943811088163140812 29717793 49 17821727252079129215 3004659 81 18040712588868020011 3009799 131 15502369046000200500 3286 77 18409165498488975504 32948 21 12901543550669117772 427121 178 14045744837573230764 4325135 7 18410854387193465880 4340502 62 14045747057976455311 439807 62 18116996805332404739 458136 41 14476964459044782548 46194498 28 16515964869119971375 463206 1 18339077224229303711 465052 167 17632295687964256130 5104073 3 17987507127338264314 5281201 14 15068915208147712367 559249 180 18408600341170160459 57100710 210 18343578512641321636 5924683 9 18343300340916279473 67856867 119 18337393854462174060 7471813 234 17821732736346762836 7495541 125 17917987300141272432 9971528 1 17748827432071170660 > 434.66 12.64 1.99 1.81 5.14 0.25 0.46 -8.19 1.03 -0.85 0.84 0.22 0.81 -1.77 > 898.689 > 250.7 > 2 5 10 $$$$