790867 -OEChem-05251308143D 38 41 0 0 0 0 0 0 0999 V2000 0.3985 -0.5910 -0.1206 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 1.6081 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 -1.1543 2.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 1.3693 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 -0.0064 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 -0.9633 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 2.1592 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 0.2631 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 1.9565 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -1.5123 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -0.3194 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 3.5407 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 -1.3354 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 3.3396 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 4.1323 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 -2.4316 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 -2.2547 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 -2.8028 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 0.3855 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.5945 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 -0.1788 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -2.1587 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3056 -1.4509 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 1.3624 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 4.1835 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 -0.9188 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 3.7971 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 5.2129 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 -2.8665 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 -2.5439 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 -3.5184 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 1.3748 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -2.1684 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 -1.5675 3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -0.4988 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 0.3711 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 -3.1484 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 -1.8904 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 16 2 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 790867 > 0.6 > 2 1 > 35 1 -0.62 10 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 5 0.31 7 0.31 8 0.62 9 -0.15 > 2 > 8 1 1 acceptor 1 3 cation 1 3 donor 3 1 2 8 cation 6 1 2 4 5 7 8 rings 6 11 19 20 21 22 23 rings 6 4 7 9 12 14 15 rings 6 6 10 13 16 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000C115300000002 > 89.1461 > 40.629 > 10254770 206 16678654841954644714 10319926 262 18125697034768339434 10411042 1 18339359776825554703 10616163 171 18339361843089900502 1100329 8 18410293584518633297 11045515 52 18261948652224001847 11049842 53 15073064705286914691 11101153 10 18336270158648975684 11265709 11 18411701027778226319 11578080 2 17631716275143039209 12363563 72 18337672017918638910 12553582 1 18339360884985262678 12714826 92 18131634461117337282 12788726 201 18264477413093693651 13004483 165 18341882022171485567 13052359 8 18194115222825321405 13134695 92 18194400228465167981 13140716 1 18413673504199033864 13544653 18 18335421322022123774 13583140 156 17559655288650632642 13631057 29 18410856569084279518 13690498 29 18269572580442635702 138480 1 15817064267036025965 13911987 19 17467086571105137172 13955234 65 17548418563071490347 14178342 30 18191850250900788650 14674994 50 16557596769083138069 14790565 3 17472432413788039173 14844126 61 18339350864884525298 14866123 147 18193834843213068387 15042514 8 18339365154256296077 15131766 46 15794874323376342372 15342168 16 9222970182904614139 16087824 20 18339079269271936341 17492 89 18410294667072048534 17539 30 18341039740535542605 1813 80 18128835198680618598 19427546 20 18336268959920252316 19784866 34 8285941063202424631 20101258 96 18411145748647192112 20832881 197 18261671580037694947 21478907 32 18410853274343281557 21524375 3 17832704569553978545 23175994 123 18263361554994611551 23557571 272 18200878366482399380 23558518 356 18187934937127719720 23559900 14 18055910984397810262 23598288 3 18338530650573920356 23728640 28 18194679259315505643 3091708 16 9134404516759941177 3178227 256 18264781965632007281 3421961 26 18123470746126370683 352729 6 18197782089861669708 44062 13 18197503909668473518 463206 1 18191021411790470530 5104073 3 18339073793008494018 5309563 4 18266180710876437467 54173680 148 18410854317683081589 57527295 17 17970603355679471423 58779409 54 18338226072883903693 59025328 239 17411298364660092453 6138700 20 16394935740087845054 621550 5 17532938414404977887 70251023 43 18266452294917563539 7164475 11 18409733946089810476 7471813 234 18338510962707475740 7970288 3 18340484581680079382 81228 2 18335686226878181225 9709674 26 18126286338018446742 > 458.39 8.66 4.55 1.12 11.32 4.43 0.15 -7.81 -0.81 -4.74 0.12 -0.96 -0.78 -0.63 > 1036.548 > 235.2 > 2 5 10 $$$$