6625253 -OEChem-04252412443D 62 65 0 0 0 0 0 0 0999 V2000 -8.2572 -2.5697 -1.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 -0.9547 2.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 2.6407 0.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 -2.8343 0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 1.6549 0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 -1.5918 0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 3.7352 -0.4611 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 0.5600 -0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 0.1570 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -0.5129 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 1.3462 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 0.4826 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 2.3380 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1131 -0.8441 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8667 -2.5822 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 -1.5776 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 2.4288 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2787 -2.4671 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4928 -1.5093 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 1.7959 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 2.5523 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 4.4381 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 3.8993 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 1.9374 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2264 -0.3034 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 0.2025 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 -1.6596 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 -0.6478 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -2.5100 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 -2.0041 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7871 -2.2652 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7093 -3.3352 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7763 0.5808 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 -1.3416 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.9531 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 1.0065 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 1.8553 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 0.8090 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -0.0348 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 2.8255 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.1164 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4446 -3.5655 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 -2.4710 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4667 -0.7849 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6021 -2.5280 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9030 -3.2785 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7458 -1.5175 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5383 -1.6204 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9521 -0.5480 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 0.7567 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 5.4835 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 4.5243 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 0.0929 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 1.2375 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -2.0672 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4952 -0.2204 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 -3.5657 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1834 -1.8803 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7505 -1.4557 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7117 -2.9354 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3188 -3.7398 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7828 -4.1735 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 24 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 7 22 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 6625253 > 1 > 1 31 25 108 71 54 38 30 18 59 33 85 45 98 81 3 13 88 56 92 27 39 5 34 49 26 42 47 36 74 106 94 32 53 70 58 72 66 73 95 61 63 90 55 96 37 6 16 52 89 75 11 48 62 8 101 29 50 68 4 51 28 65 2 19 86 104 103 9 82 21 69 60 91 24 107 35 43 20 79 97 80 12 40 67 46 78 93 102 41 7 105 76 83 99 100 57 23 10 44 22 77 64 84 14 87 17 15 > 37 1 -0.56 12 0.37 13 0.37 14 0.57 15 0.3 16 0.3 17 0.41 18 0.28 19 0.28 2 -0.57 20 -0.15 21 0.09 22 0.16 23 -0.15 24 0.54 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.28 4 -0.36 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.62 8 -0.55 9 0.06 > 10.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 5 7 17 cation 6 1 6 15 16 18 19 rings 6 25 26 27 28 29 30 rings 6 5 9 10 11 12 13 rings 6 7 17 20 21 22 23 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 006517E500000001 > 108.3566 > 50.748 > 10 15 12247410016336610149 10049733 35 18334855000324359245 10066227 49 18266175223121328839 10258705 36 17825677922514401707 10319688 140 18263368164839075636 10411042 1 18409730651544530244 11135609 201 10303813181636303125 11409948 8 18271513262201154594 11410812 94 16298656184742316412 117089 54 18408892819315260370 11756154 67 18409732850456840782 11761917 116 18338241467054482214 11761917 87 18188503475203378707 11828532 37 17896330279554485563 12013929 27 18117834624592052935 12107183 9 18340782438146964249 12124843 1 11819283243665166810 12522641 126 18187094975265467908 12645989 146 18410296917033355978 12841400 136 18334581260663090499 13248334 5 18121501529397434900 13533116 47 18269274745819631233 13540713 4 18337371787184536060 1361 87 17458919235418920531 13782708 43 17895751941576422779 13911852 28 18410574002653606501 13989917 61 18265053724432422963 14344974 204 18269558243800077374 14359421 15 17676761011554340147 14919807 6 17749653136024694375 14931854 50 17385722482746888418 15152005 304 18337967739387136986 15152005 77 18131066004742329430 15347591 1 18410575097812978625 15351339 4 17677043543562302698 15448158 91 18271244907494938548 15510800 12 18187365467050180507 15519825 34 15554154987333277959 15685185 35 8502365650838329423 16096371 109 17768805712888543753 16126227 98 9151169870476682661 16992779 147 16270494522611987706 17492 89 18410013247223186872 1768 4 9079116687607921783 19301676 85 18335138743519283155 19315092 285 18060705004495824720 19841028 212 18409726305000482931 20165401 70 18269554000229944575 20691028 202 9511166457005231746 20721686 56 18335704965756891594 208703 8 18409724058510949618 20982279 24 17823151163236366491 21130935 74 18122912195132103403 21307412 95 17676210208363971643 21682296 61 18408887356480375745 21987483 16 17414703574110731079 22002106 203 18341322353995532794 23523787 8 15285357340482506880 23523788 1 17489035864237360510 23569943 247 18342459301185995499 25242607 90 18342449348949951714 25269216 80 13768216038729094763 255183 451 18335702754271058516 270888 7 9655575205990176784 2748736 6 9511458879784572994 32027 91 18262521528210860457 3504750 166 18202284710996041337 3627633 1 18336544893888958836 406291 66 18413388747904212679 4461854 278 17846498158248294566 474113 269 18272080631079707159 4756088 132 17689995635460679758 4756326 101 15214441134990019164 5309563 4 18409167688394535408 54039377 194 18411140212993581990 5718773 13 18410291414958080011 57303763 176 18272367526964930677 5937810 71 11025803084898880511 636775 8 18267594503775338326 6636798 310 17418094321683026315 6691757 9 15697704957111788429 7970288 3 18408604760042577266 9555976 147 17560817485210303641 96874 4 18129939096187629807 > 615.14 27.65 5.31 1.1 11.96 3.84 0.07 -44.41 -1.46 2.98 -0.83 -2.32 -0.38 -0.36 > 1305.595 > 339.8 > 2 5 10 $$$$