60193944 -OEChem-05052420263D 68 73 0 1 0 0 0 0 0999 V2000 -3.5919 -3.4978 1.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 0.4806 -3.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 4.5527 0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5028 -0.1662 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 -2.4921 0.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5513 -1.1261 -1.0239 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.0929 2.2235 -0.6359 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 -1.3565 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 -1.9942 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 -2.0594 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 -1.8577 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 0.1997 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 0.8961 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 0.3311 -1.2993 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7273 -3.4313 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 -3.1470 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 1.1131 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7731 -2.3722 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 -3.5964 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 2.3853 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -1.4048 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 0.5893 -2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2929 1.0175 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 3.3187 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 3.5577 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -1.0756 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 2.1830 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3889 3.4330 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 -1.9317 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 0.0862 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8038 -1.6264 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 0.3917 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 -0.4646 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 5.8033 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8204 1.0373 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 -1.3099 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 -2.8047 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 -2.9018 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.4133 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 -1.7748 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -2.9323 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 0.8494 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5097 -4.0644 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2291 -2.2846 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6753 -1.4351 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 -3.4687 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7502 -4.3319 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 -2.4744 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -0.8843 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 1.6014 -3.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -0.1052 -3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 0.0555 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 3.8116 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 2.9629 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 4.0138 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 4.5038 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 2.1021 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 0.6570 -4.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -2.8396 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 0.7607 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 -2.2970 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 1.3094 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 6.5832 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 6.0055 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 5.8755 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4489 1.9203 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4765 1.0026 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9121 1.1166 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 58 1 0 0 0 0 3 28 1 0 0 0 0 3 34 1 0 0 0 0 4 33 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 21 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 24 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 17 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 60193944 > 1 > 1 17 21 12 7 6 11 16 5 20 9 8 15 18 22 3 10 19 14 2 13 4 > 47 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 15 -0.1 16 0.63 18 -0.2 19 -0.2 2 -0.68 20 -0.15 21 0.41 22 0.28 23 -0.15 24 0.26 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 43 0.1 44 0.1 45 0.1 46 0.1 47 0.1 5 -0.51 52 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 7 0.05 8 0.16 9 0.22 > 8.8 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 17 20 rings 6 17 20 23 25 27 28 rings 6 26 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C9800000001 > 113.2899 > 61.076 > 10006869 2 18126005111796443837 10411042 1 18267020738487740243 1100329 8 18408889525728926145 11399510 152 18270102588234520674 11445158 3 16055181613523871746 11456790 92 18116445907304864011 11578080 2 17346049869876187075 12166972 35 17677042572361434430 12293681 160 17037582157729361181 12788726 201 18263945374062365751 13140716 1 18339366374401502557 13383665 225 18336284387732624742 13540713 5 17969243225166532380 13692114 37 18198349460069479701 13782708 43 17917440783113222590 14028597 1 17967526866289209611 140371 6 18261680358239158874 14068700 675 18189891092251042995 14068700 686 18343022177370845414 14150022 121 18410566314973162328 14395042 24 18335142012162727945 14400156 260 18193866905734529833 14705955 166 18342170081359221274 15081414 286 17477798000914058269 15324884 4 17559417784863193428 15338160 23 18412539912469662880 15420108 30 17902794059932992985 15927050 60 18050289159353593739 15968369 153 18129373959478728092 16090146 7 17240488026436879410 16992752 21 18265342870795217766 19301679 30 18410579487232618931 20642791 13 18408041792915139490 21033648 29 17974838472611515476 2132832 1 18114748238594170679 22223350 30 18055094076452686622 23559900 14 16952247870417832663 23845131 108 17979071579345383833 23929065 36 18413388726766531489 25147074 1 17968672591474387846 2747138 104 18264770029622115946 3418910 222 18189619509454576460 3552219 110 18041565857045864694 376196 1 17625537891905153789 3886686 26 18122346779002758106 4058900 60 17694788423772361616 469060 322 17167849851994513342 563151 97 17833255434329714221 5912855 24 18261946337443111386 6004065 56 18050559944304599067 6695519 79 17695094114750783217 9658208 31 18053399698832187351 9896288 288 18411416189911214730 > 681.86 14.64 6.06 1.7 22.21 6.39 -1.07 -6.37 8.16 -14.12 2.01 1.59 0.03 -0.17 > 1490.023 > 374.1 > 2 5 10 $$$$