26172 -OEChem-10101914503D 61 63 0 0 0 0 0 0 0999 V2000 5.2206 -1.7435 -2.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 -0.0751 2.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9953 0.0803 -2.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -1.7033 2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 2.1447 0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 0.6962 0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.7424 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -0.0629 -0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 -1.6847 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 -1.0045 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -2.4438 -0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 4.8634 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 3.7154 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 4.3608 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 2.5568 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 3.2065 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 0.8486 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 -0.2438 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -1.5038 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -0.5670 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -1.1806 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 -2.0734 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 0.4069 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -2.5633 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2641 0.3267 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 -2.1531 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -2.6166 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 0.9464 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 0.9217 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 -2.7128 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 5.3067 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 5.6505 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 3.3581 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 4.0734 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 5.1797 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 4.0260 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 1.7506 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 2.8756 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 3.5654 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 2.8255 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 -2.7540 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 -2.0390 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 1.1910 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 0.1155 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -3.5884 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 0.9815 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3008 0.2799 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2162 -2.9275 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5632 -1.8548 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9254 -3.6091 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -2.6985 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 1.7877 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 1.2860 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 1.0192 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7165 1.9150 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 -3.5537 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 -3.0583 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1297 -1.7266 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 0.3094 3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 0.0481 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3582 -2.1004 3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 58 1 0 0 0 0 2 28 1 0 0 0 0 2 59 1 0 0 0 0 3 29 1 0 0 0 0 3 60 1 0 0 0 0 4 30 1 0 0 0 0 4 61 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 18 2 0 0 0 0 8 21 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 21 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 21 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 22 27 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 28 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 26172 > 1.2 > 1 6 5 10 3 2 7 9 11 8 4 > 32 1 -0.68 10 -0.84 11 -0.62 15 0.37 16 0.37 17 0.41 18 0.31 19 0.31 2 -0.68 20 0.72 21 0.72 22 0.37 23 0.37 24 0.16 25 0.37 26 0.37 27 0.28 28 0.28 29 0.28 3 -0.68 30 0.28 4 -0.68 45 0.15 5 -0.84 58 0.4 59 0.4 6 -0.62 60 0.4 61 0.4 7 -0.84 8 -0.62 9 -0.62 > 12.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 acceptor 4 6 7 9 20 cation 4 8 10 11 21 cation 6 5 12 13 14 15 16 rings 6 6 9 17 18 19 20 rings 6 8 11 18 19 21 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000663C00000001 > 91.4712 > 71.086 > 10411042 1 18410865368850465379 10930396 42 17835190793531289200 11115154 58 17773568596277281765 12422481 6 18058469637432313377 12677640 9 16473444809323199736 12788726 201 18120086191495704707 13140716 1 18411144627966631177 138480 1 15167421090340430449 140371 6 18339085985814173416 14114211 80 16822239567472599485 14866123 147 17834116346884524930 14931854 50 17978204103816918413 14955137 171 18338532918596454579 15081414 286 18341337794185878432 15840311 113 17560256772976814123 15927050 60 16899058064059843468 18785283 64 17902516213623424593 20739085 24 18198366063621989251 20775438 99 17191739130194621903 21033648 29 17916853716585488227 21703447 108 18268978818483704642 22182313 1 18340475699792017414 23366157 5 17538555913294072508 23559900 14 18342178869527147710 23845131 108 17690565186883524945 24771293 8 18129376184545717568 24771750 20 17541955616106055132 283562 15 18268419140556552921 350125 39 18263084491191692591 5104073 3 18412545383831120554 6004065 56 18127105671543588981 613672 6 18411127052474866679 7226269 152 18334562552001216248 7399639 24 18202271521114383122 9777508 108 18123747548326733272 > 559.04 11.34 5.21 1.53 3.07 6.78 -0.02 -9.17 0.62 -1.94 -0.26 0.11 -0.29 2.36 > 1161.394 > 310.9 > 2 5 10 $$$$