24818119 -OEChem-04192415393D 54 56 0 0 0 0 0 0 0999 V2000 -5.1804 0.9728 -1.0729 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4425 2.1788 -1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0212 0.3545 -2.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -2.4618 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0031 -1.7794 -1.4524 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2270 -2.0477 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1018 1.2353 0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -0.4938 -0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 1.2590 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6251 -1.5731 -0.2761 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9251 0.6529 0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3138 2.7949 -0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 -0.2421 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4430 1.8569 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 1.7292 1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 -1.5232 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 0.1012 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -0.8367 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -2.4610 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4863 0.7790 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5596 0.7445 2.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -2.1179 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8390 -1.9235 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -1.2958 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 -0.6321 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 0.6126 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -1.3921 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -0.7696 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 0.7501 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 1.3724 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 2.5317 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 1.6240 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4388 2.5622 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7170 2.4317 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 2.7245 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3163 1.8435 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 1.0947 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 -3.4638 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4807 1.2287 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5038 0.0788 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3032 0.2025 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0498 1.1084 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1421 -0.2351 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6181 0.6049 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 -2.8985 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4414 -1.3010 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2480 -1.9194 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9614 -2.9497 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 0.4477 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -2.4699 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 1.3752 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 2.4473 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 3.2138 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8643 1.4733 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 8 49 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 31 1 0 0 0 0 10 28 1 0 0 0 0 11 32 2 0 0 0 0 12 31 2 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 24818119 > 1 > 2 13 15 25 7 21 16 8 1 20 12 14 9 18 6 3 23 22 4 10 24 27 17 11 26 5 19 > 39 1 1.45 10 0.91 11 -0.71 12 -0.57 13 -0.01 14 0.36 15 0.36 16 -0.14 17 -0.15 18 0.12 19 -0.15 2 -0.65 22 -0.15 23 0.14 24 0.54 25 0.09 26 -0.02 27 -0.15 28 0.13 29 -0.15 3 -0.65 30 -0.15 31 0.04 32 0.37 37 0.15 38 0.15 4 -0.57 45 0.15 49 0.37 5 -0.52 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.52 7 -0.85 8 -0.55 9 0.59 > 9 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 donor 3 11 12 32 cation 3 9 12 31 cation 5 9 11 12 31 32 rings 6 13 16 17 18 19 22 rings 6 25 26 27 28 29 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017AB1C700000002 > 95.416 > 63.746 > 10 15 17822009813297774969 10554248 39 17846222116314768966 106641 1 18187369836076230185 10835480 77 18411133662846195254 10930396 42 16660362594158210765 11007060 377 18113338639329424051 11315181 36 18412260662802787831 12616971 3 12468631768688222306 14394314 77 18342181012832841177 14933364 13 18409729564548013103 15064981 113 16701737125915982133 15183329 4 17988644086121248664 15276724 80 18411416168388885964 15400415 2 18337388340167349090 15461852 350 17418372532695491037 15716309 27 11314312745878422329 1577012 14 18130790057377224736 18608769 82 18334012826637357419 20281389 69 18114178610024547975 20721686 56 18260550022416745269 21033648 29 18339630252691246256 21130935 74 18334857225318404626 23081809 10 17703788106923530438 23198884 109 17846495912211401827 23559900 14 18341603858487719401 23576562 1 16916209134754718773 24771293 8 17969220200348362724 328310 630 18341899601409291985 3633792 109 18202289087636320202 4073 2 18260551159907995298 4098825 35 18410009952882154274 4169191 19 18412263956262170460 44555599 121 18272092673577492664 504579 68 13183026202365103516 5104073 3 18186519912333036546 5718773 13 9799701393683136012 5937810 71 18129955588672512816 59682541 35 17749115487470574289 6328613 192 18342460343638708161 6698420 124 18338244765225174019 > 603.16 25.56 2.85 1.25 9.56 0.12 -0.32 -13.99 0.35 1.37 -0.04 -2.45 -0.41 -0.34 > 1277.797 > 338.8 > 2 5 10 $$$$