11949196 -OEChem-04232415433D 63 69 0 1 0 0 0 0 0999 V2000 -2.2461 -0.1268 -0.4729 N 0 0 1 0 0 0 0 0 0 0 0 0 5.6722 -0.8654 -0.9491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 3.6479 -0.8401 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -0.8506 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -0.1902 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 0.4103 0.2005 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8594 -0.4609 -1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -1.5294 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 1.0121 -0.0721 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4253 -1.2816 -0.9322 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3495 1.0461 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 -0.0634 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 1.2887 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -2.4922 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 0.1380 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8429 0.9233 -2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 -0.9233 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 2.3368 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 0.4994 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 -3.7634 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -2.3536 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 1.2827 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 1.0148 -2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.5956 2.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 0.7582 3.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 -4.8956 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -3.4858 1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 0.1046 -1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 1.8064 3.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 1.0592 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 -4.7570 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 2.5736 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0279 2.1393 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 3.4021 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 0.1529 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 0.4031 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 -1.2774 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 -2.4553 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 -1.7261 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 1.9119 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 -1.4860 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 1.5061 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 1.8067 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 -0.7560 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 0.3443 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 1.6256 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -1.7115 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 2.9613 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 -0.3462 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -3.8843 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -1.3858 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 1.7743 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 3.4116 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 0.1408 4.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 -5.8852 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 -3.3782 2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1233 0.1336 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 2.0071 4.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5182 0.0574 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 -5.6386 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 2.8054 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8605 1.9972 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2394 4.2777 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 2 28 2 0 0 0 0 3 32 1 0 0 0 0 3 34 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 23 2 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 25 2 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 27 2 0 0 0 0 21 51 1 0 0 0 0 22 30 1 0 0 0 0 22 32 2 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 53 1 0 0 0 0 25 29 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 55 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 2 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 11949196 > 0.8 > 1 12 9 11 6 17 3 10 8 13 7 14 2 16 5 15 4 > 48 1 -0.81 10 0.41 11 0.27 12 -0.11 13 -0.14 14 -0.14 15 0.41 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.62 30 -0.15 31 -0.15 32 0.16 33 -0.15 34 0.16 46 0.15 47 0.15 48 0.15 49 0.15 5 0.11 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 9 0.14 > 6.2 > 9 1 1 cation 1 2 acceptor 1 3 acceptor 5 1 4 6 10 11 rings 6 13 18 19 24 25 29 rings 6 14 20 21 26 27 31 rings 6 2 12 16 17 23 28 rings 6 3 22 30 32 33 34 rings 6 4 5 6 7 8 9 rings > 34 > 2 > 1 > 0 > 0 > 0 > 1 > 1 > 00B6548C00000001 > 136.9343 > 45.935 > 10074138 170 17977065224207092377 10165383 225 18337682906056243717 11049842 53 18188765046578958734 11578080 2 18200593734726370580 12160290 23 18043793481006092687 12166972 35 13829840284382723321 12549972 3 18130504240389148674 12758862 11 18342466924594404652 13540713 4 17988080135857055144 14068700 675 12823007574033035396 14347329 18 18335707130515379893 14790565 3 18262527965992732781 15200665 1 18263088863400179195 15297060 5 18266192642775536517 15324884 4 17916585504467630876 15775530 1 18056475286337216222 15842332 3 17096348687574547474 15927050 60 18335708187368388247 17980427 26 17912611688982168069 19053607 189 17755285783322867477 19304144 158 18125732429457071948 20505436 4 17313394408885378620 21033648 29 18411413995320141201 21223535 225 16844451501739295865 22182313 1 17914614097383137844 23559900 14 18341893039289990836 244849 19 18059292192410189538 376196 1 17916847063844630717 4015057 19 17131830979953951968 4058900 60 18119823408654470429 508180 173 16916230953167172321 508706 21 18269829981536599959 6009941 240 18412269424472930838 6086070 43 17561082493013186862 613672 6 17545310247610567527 6523845 18 18341338803899169921 6679774 75 17896308113402448659 9658208 31 18412823599101089379 9981440 41 17701229629291435355 > 684.76 11.99 5.08 2.82 0.54 5.37 2.41 -10.11 -3.79 8.82 1.95 -4.63 -1.16 3.5 > 1545.798 > 360.2 > 2 5 10 $$$$