122180 -OEChem-05142408293D 72 79 0 1 0 0 0 0 0999 V2000 -1.6472 -0.8610 2.4019 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 -3.0054 -0.7108 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 1.2193 -0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 0.5982 2.5115 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5144 -1.6068 3.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -1.3551 2.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 -4.5952 -0.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 -2.7687 0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0890 -2.6551 -2.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 5.4175 -0.1521 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7594 -2.8871 -0.1765 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1341 4.1179 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 -2.2174 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 3.2900 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.8071 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 3.3853 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -2.9340 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 1.9442 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 -0.1506 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 4.0292 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7408 0.0096 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 6.1864 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 -2.1248 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 6.2650 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 1.2336 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -0.8580 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 -4.3207 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 5.4020 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 -0.8211 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 4.1887 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -4.4429 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 5.5039 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 -5.0212 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -0.1270 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 2.0442 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -2.2565 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 -0.8399 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -1.2079 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -1.1292 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 -1.8754 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3058 -1.7970 -1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 -2.1701 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 4.1372 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 3.4765 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 0.4025 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 0.8615 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 6.3847 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 7.1380 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 -1.9279 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8495 -2.7059 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 6.5557 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 7.1631 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -4.7523 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 -4.4882 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 5.2957 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 5.9476 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8106 -1.0360 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 -0.2549 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 4.3858 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 3.6372 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -4.8416 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -4.7513 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 6.1109 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 5.3124 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 -4.8850 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 -6.0984 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 1.5518 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -2.8536 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -0.8472 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 -2.1733 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -2.0225 -2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6982 -4.9345 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 38 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 42 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 7 72 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 30 1 0 0 0 0 16 35 2 0 0 0 0 17 31 1 0 0 0 0 17 36 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 28 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 29 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 29 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 32 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 34 1 0 0 0 0 26 36 1 0 0 0 0 27 33 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 37 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0 M CHG 2 4 -1 10 1 M END > 122180 > 1 > 1 > 43 1 1.46 10 -0.09 11 -0.84 12 0.37 13 0.1 14 -0.12 15 -0.14 16 -0.12 17 -0.14 18 0.08 19 0.08 2 1.49 20 0.14 21 0.14 22 0.35 23 0.37 24 0.35 26 0.03 27 0.37 3 -0.16 30 0.14 31 0.14 34 -0.06 35 -0.15 36 -0.15 37 0.03 38 -0.01 39 -0.15 4 -0.82 40 -0.15 41 -0.15 42 -0.01 5 -0.82 6 -0.82 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.15 71 0.15 72 0.5 8 -0.65 9 -0.65 > 5.6 > 18 1 11 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 5 6 anion 4 2 7 8 9 anion 6 10 12 14 20 22 28 rings 6 10 12 16 24 30 32 rings 6 11 13 15 21 23 29 rings 6 11 13 17 27 31 33 rings 6 12 14 16 18 25 35 rings 6 13 15 17 19 26 36 rings 6 3 18 19 25 26 34 rings 6 37 38 39 40 41 42 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001DD4400000001 > 115.0395 > 91.671 > 10050765 1 18123185707124006510 10411042 1 18411134757931233918 11115154 58 18335692837718755143 11377469 6 17988935508337597671 11578080 2 17413554339414299146 11763715 3 18266199265525326182 11991303 11 17683818609167463300 12202916 173 17613179386048108993 12788726 201 18117273649257132587 1361 2 18050844717435521074 13911987 19 17972897018517519446 140371 6 18335702775703196386 14068700 686 18270950273023444354 14400156 413 18195797691471582831 14790565 3 16825306126180334342 15200665 1 17833552292966071482 15320467 1 17906450283328303198 15361156 5 18119552954770128382 15400415 2 17186437942334472532 15439362 3 17906163311036436573 15444296 8 18270122297079812607 15484559 13 17908990151020164598 15927050 60 17761492491426086470 19301679 30 18410292462999588066 19304671 126 17683202041929405527 19311894 1 18121490259602333253 20101258 96 18410863131346213700 20587220 46 15685261981847115983 21133410 171 17467300666461535955 21133665 82 16680073212017545582 23559900 14 18194391419931232215 244849 19 17607531529527707971 3380486 145 18265914461621374064 3383291 50 17186153168242837746 350125 39 17186158666243990788 4015057 19 18190462847478349363 4461854 278 17837506154956922913 469060 322 18413110563194146154 5265222 85 17187012991020603206 5309563 4 18411135861711896918 57527358 35 16055505849759431674 6004065 56 18192987342843804562 6677587 24 17040296809405158575 6700243 42 17843151158905759454 70251023 43 18410008883535608691 > 820.99 10.81 10.23 1.52 15.97 8.47 -1.27 -7.07 1.06 -15.38 2.73 -0.93 2.1 -0.45 > 1827.034 > 439.2 > 2 5 10 $$$$