6518187 -OEChem-05122408553D 55 56 0 1 0 0 0 0 0999 V2000 -0.5893 -0.2332 -2.3105 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 1.4561 0.6396 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.8549 -1.3944 0.6384 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 -1.8481 -1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 2.1146 -0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -3.2286 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -3.3753 0.8306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6276 -0.0737 0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 2.1226 -0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 1.5958 2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -0.8208 1.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 -1.7481 2.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 -2.5123 -0.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 0.1294 -0.1454 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1475 0.8779 1.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 1.5315 -0.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -0.1851 2.8469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 -0.7639 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 1.2694 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 -2.0632 -1.1728 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8733 1.2402 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -0.0794 0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 2.2652 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 2.3179 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 -2.9531 -2.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 0.4533 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 2.0467 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -2.9589 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 0.4015 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 1.0352 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 1.4215 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6407 1.9592 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -1.1141 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0836 0.4420 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 2.2444 -3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 3.2633 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 3.2124 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 2.6433 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 1.9781 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -2.4524 -3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 -3.2250 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -3.8833 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 1.0753 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9086 2.8226 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 -1.4931 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 1.1561 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -3.7867 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 -0.2155 3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 -0.1129 3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7003 3.0129 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 1.4060 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8359 1.8771 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7651 1.9687 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 -1.4525 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 -2.5743 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 2 0 0 0 0 4 20 1 0 0 0 0 4 45 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 47 1 0 0 0 0 7 28 2 0 0 0 0 9 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 29 2 0 0 0 0 15 31 1 0 0 0 0 16 30 1 0 0 0 0 16 31 2 0 0 0 0 17 29 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 27 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 30 46 1 0 0 0 0 31 32 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M CHG 1 14 1 M END > 6518187 > 1 > 1 17 28 51 44 52 25 74 67 81 60 11 77 86 24 31 79 3 58 83 70 40 9 45 68 33 61 10 2 39 63 34 8 14 85 5 54 69 19 49 55 84 75 30 73 80 56 65 71 35 6 59 78 4 15 41 7 76 21 26 36 53 82 57 27 87 18 66 62 22 29 23 47 38 42 37 64 72 16 13 20 46 32 43 50 12 48 > 39 1 -0.08 10 -0.7 11 -0.77 12 -0.77 13 -0.7 14 -0.18 15 -0.62 16 -0.62 17 -0.9 18 0.19 19 0.15 2 1.51 20 0.52 21 -0.14 22 0.66 23 0.18 24 0.18 26 -0.14 27 0.28 28 0.66 29 0.41 3 1.51 30 0.16 31 0.48 32 0.14 4 -0.68 45 0.4 46 0.15 47 0.5 48 0.4 49 0.4 5 -0.55 53 0.5 54 0.5 55 0.5 6 -0.65 7 -0.57 8 -0.54 9 -0.77 > 10 > 16 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 17 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 15 16 31 cation 3 15 17 29 cation 3 6 7 28 anion 4 3 11 12 13 anion 5 1 14 18 19 21 rings 6 15 16 26 29 30 31 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 006375AB00000001 > 26.3866 > 81.448 > 10010297 198 18113329800334435442 10366900 7 18201987825365813105 10369192 42 18341336686322291156 10675989 125 14802890100737522116 10815517 723 17699282475940809823 11488393 25 18058182622101459982 11578080 2 18269569255773684825 1200032 147 15409239238691121171 12422481 6 18410007715600156454 12633257 1 18407477760962119889 12788726 201 18047166817203247950 12839892 36 18333730234225188949 13757389 114 17978242874127775294 144659 39 17531796962004812133 14790565 3 18337959020687356956 14955137 171 18412830196430235084 17349148 13 13984956081883726156 17913733 40 18130501959814073202 17980427 23 17530971318702869781 20600515 1 16805619074222101025 21033648 29 17417805184020656960 21756936 100 18341602776847128492 221357 26 10015572905526737025 23558518 356 17765706923732277416 23559900 14 17974287625279237854 392239 28 18267020566029444706 469060 322 18128513033674291173 57527293 21 18187077326131219084 59444896 2 16880782900298771958 59755656 520 17131561638560468014 > 591.48 11.47 3.65 2.18 2.31 2.72 0.01 -7.74 -4.74 -1.12 0.77 -0.2 0.27 0.88 > 1196.193 > 348.4 > 2 5 10 $$$$