71760081 -OEChem-05032423173D 67 72 0 1 0 0 0 0 0999 V2000 6.9408 0.4860 -1.4911 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 -3.9854 0.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3063 -0.2717 -2.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 6.1635 0.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 -1.3243 0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 -1.8450 -0.3163 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 1.8202 -0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -0.6262 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -0.9473 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 -0.5011 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 -1.7945 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 0.6701 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 0.5619 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 -0.6811 -0.6404 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3928 2.0285 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 -0.7489 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -3.0072 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -3.0005 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 2.7330 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 -0.7560 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9805 -3.0609 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4543 -4.3469 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7925 -3.9499 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.7565 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9657 2.1543 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 -1.0863 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 4.1193 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 4.1431 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 4.8133 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1156 -0.1247 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -2.3608 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -0.4374 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2166 -2.6735 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8672 -1.7118 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 6.7920 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 -0.0912 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -1.7696 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 -0.9691 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 0.5135 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 -1.6575 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -2.7453 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 -0.6989 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -1.1598 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 0.3383 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 -2.2140 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2079 -0.1260 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -1.7777 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6846 -3.5751 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 -2.1156 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 -4.4602 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 -5.2463 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3565 -4.7624 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4566 -3.3872 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 2.2638 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 2.4476 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 1.3001 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 2.9746 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 4.5929 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 4.6947 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -0.3192 -3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 0.8718 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 -3.1186 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6453 -3.6657 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.9551 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 7.8631 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 6.4436 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 6.6856 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 18 2 0 0 0 0 3 20 1 0 0 0 0 3 60 1 0 0 0 0 4 29 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 19 27 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 71760081 > 1 > 1 25 27 37 10 32 8 19 18 17 28 44 23 31 7 33 34 43 46 15 24 13 48 42 14 6 53 12 38 39 30 47 41 35 3 49 36 5 9 52 21 51 2 50 26 20 29 45 4 40 11 16 22 > 39 1 -0.19 10 0.21 11 0.3 12 -0.16 13 -0.33 14 0.48 16 0.41 17 0.05 18 0.58 19 -0.15 2 -0.57 20 0.28 24 -0.15 25 0.26 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.19 33 -0.15 34 -0.15 35 0.28 4 -0.36 5 -0.69 54 0.15 58 0.15 59 0.15 6 -0.66 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.05 8 0.16 9 0.21 > 8 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 4 17 21 22 23 rings 4 5 8 9 10 rings 5 7 12 13 15 19 rings 6 15 19 24 27 28 29 rings 6 26 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0446F8D100000001 > 105.8856 > 61.082 > 10411042 1 18339080500793043275 1100329 8 18410288095650402537 11297750 10 18116987983257653791 11763715 3 18264789777659592438 12788726 201 18195226841923466459 13140716 1 18411694392317835985 13782708 43 17560792243497782270 13785724 45 18268435809430000579 13911987 19 18046612422724739765 14713325 29 18341052900246953874 14790565 3 17690280404775902656 14955137 171 18339924938708258415 15042514 8 18410012117746365163 15064981 194 18262534584864435372 15198563 99 18411987952931286084 15324884 4 17984105357972019793 15876981 60 18334583429831948340 15950262 2 15360498871415565653 17980427 26 17333369503020471487 20101258 96 18411701014750828443 21049683 271 17971762326248599718 21120745 212 18409737252766501520 21796203 349 17975729334506636195 22311459 1 18267302032421592817 23559900 14 18121775295265993499 24771750 20 17324366693275645524 283562 15 17908132193155257273 3418910 222 18337393851037638528 3534868 343 18262532489178968318 4058900 60 17689714164904464993 437815 12 18336543945201962787 497634 4 17967811643811012038 5171179 24 18266175231109188425 563151 97 17689145713367385429 5912855 24 18335703789379373490 6058803 2 18042968675940145474 613672 6 18195780046828091432 6673363 416 18338814415902707020 6700243 42 17914649157502096878 9896288 288 18050573932827634961 9981440 41 17760652464489471945 > 680.46 12.93 8.41 1.35 24.31 14.25 -0.67 -16.85 -1.88 -11.4 3.54 -0.48 -0.47 0.81 > 1492.083 > 373.7 > 2 5 10 $$$$