69675090 -OEChem-05092417123D 65 69 0 0 0 0 0 0 0999 V2000 -4.4720 1.5401 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -0.1250 0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -2.2975 0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 -0.8022 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8101 1.1869 -0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8005 1.0128 -0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 -0.7565 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -1.0871 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -2.1116 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -0.7566 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 -0.1164 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 -0.2736 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 -1.2267 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7241 0.2170 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 0.4450 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -1.6383 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -3.0551 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 0.7651 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 -1.3181 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 -2.5932 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4382 0.8614 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2659 1.0073 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5395 -0.2510 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6229 1.3295 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8964 0.0712 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6178 0.6417 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 0.5108 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3960 0.8890 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4175 -0.3504 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2074 1.7573 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8066 -0.2267 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5964 1.8810 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6664 0.7054 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3809 2.0139 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6396 -0.0167 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4238 2.1675 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 0.8755 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 0.7943 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 1.1509 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -2.5816 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -4.1189 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 1.7242 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 -2.0486 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -3.3230 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6767 1.3682 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1556 -0.8431 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 -1.5632 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9981 1.9412 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -0.3111 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 -1.2163 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6022 2.5387 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3847 -1.0207 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0067 2.7665 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6927 -0.3898 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3379 1.0855 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7021 1.0383 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9126 3.0043 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2791 1.5377 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4528 2.1800 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7039 0.2222 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4487 -0.1243 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4869 -0.9802 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5167 2.1189 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1748 2.2308 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1250 3.0940 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 37 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 4 47 1 0 0 0 0 5 21 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 28 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 20 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > 69675090 > 1 > 1 4 8 7 5 9 2 3 6 > 51 1 -0.57 10 0.05 12 -0.15 13 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 0.54 28 0.1 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.37 34 0.37 35 0.37 36 0.37 37 0.27 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.84 7 -0.15 8 0.13 9 0.23 > 7 > 11 1 1 acceptor 1 2 donor 1 4 donor 1 5 cation 1 6 cation 3 2 3 8 cation 5 2 3 7 8 9 rings 6 10 11 15 16 18 19 rings 6 14 21 22 23 24 25 rings 6 26 28 29 30 31 32 rings 6 7 9 12 13 17 20 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0427285200000001 > 140.7642 > 55.93 > 10 15 18113617872591363347 10165383 225 18409165506545887227 11061554 47 18409446955922281597 11409948 35 18271811161006853742 11409948 41 15625674808901020556 11607047 141 18115297888384791378 11607047 74 10303227168226142842 12013929 2 18343588439692785994 12013929 94 18342739642676175647 12089408 11 17749104544231552874 12522641 33 17489590043699290655 12559415 43 18410846664041492689 12664476 115 18335698347212586973 12741549 16 13551191091463937759 13383668 1 14476695070902926964 13530399 1 17896045494276328444 13947947 74 18131068225377122985 14251764 46 12757150181861767937 14251920 17 18412261740834304285 14344974 52 18130785694196750151 15061470 23 17749388149100754997 15219723 13 16878215387115750018 15247644 1 9511462229580573853 15274700 256 17967820505262057995 155225 1 18408886234839985140 15530121 191 18343292661579311849 1577012 14 18410283718388047179 15890870 6 18410855452013188915 16087824 20 18410292502155057292 16992610 120 18202563982295898175 1754911 235 17632293484150213269 19302320 297 18040715892220227404 19315958 150 18412830170575859918 20105231 36 9943801197534251725 20156587 128 15410624644157629803 20505436 4 18335132094519629251 21026386 39 13407083635510681153 21057603 43 13696416714087067481 21102433 48 11815902232883907452 21362267 313 17823129043019868754 21792934 111 17988637507697550786 23399689 5 18334298660273196437 23524908 199 17775573010121329054 23576562 1 16701441506936290368 24771293 8 18335987472517647005 25269216 80 17274525629984434639 306946 40 18412543214856343224 335352 9 18342738524422702463 3991529 128 18040721367659873205 44389302 135 13334734626718009336 4516262 110 18262510400178131823 4760202 170 17059770127043727688 5028188 123 17775281673989098079 54039377 194 10447926174862122579 57828716 42 18335983156745628491 57828716 72 17967524651130271565 57828716 8 12901556763582171873 59521099 67 12463561899098471746 636775 8 10519987075534264265 6673363 416 18131349701430181425 9663363 56 8574714590383509643 > 710.09 49.44 2.31 0.89 4.41 0.98 -0.03 -37.68 -2.99 1.91 0 -1.3 -0.19 2.44 > 1571.561 > 382.4 > 2 5 10 $$$$