40939889 -OEChem-03292403533D 54 56 0 1 0 0 0 0 0999 V2000 -3.2195 1.4405 1.2895 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2584 2.0175 -1.8864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6647 -4.8401 0.3427 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5356 -3.8921 -1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 -0.1770 0.2813 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.6617 -0.0025 -0.8022 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 0.0872 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 0.6109 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 0.9820 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 0.1978 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 -0.8336 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.7202 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 0.0518 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 -0.2841 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 0.8733 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 -0.0222 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 -1.3173 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 1.6709 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 0.4078 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 1.6658 -1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 0.1702 2.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 -2.4739 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 1.3516 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 0.5304 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9973 1.9643 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 0.3167 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 -3.8762 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2126 1.7364 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2774 0.9236 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 -0.0631 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0070 -0.3798 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3169 -1.6920 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8553 -1.2664 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 1.0233 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 -0.7795 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 1.8626 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -0.3182 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 -1.3731 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -1.4633 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 1.8875 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 2.3227 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 0.9979 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 2.5778 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 1.9649 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8804 0.9322 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 0.6892 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 -0.3390 3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -2.4128 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -2.4008 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9542 2.6002 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1860 -0.3163 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4774 2.9605 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1183 2.2012 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2315 0.7578 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 52 1 0 0 0 0 3 27 1 0 0 0 0 4 27 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 19 2 0 0 0 0 6 24 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 21 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M CHG 1 3 -1 M END > 40939889 > 1 > 13 61 37 64 68 72 51 62 47 59 38 31 52 66 29 71 40 57 65 27 48 63 73 50 21 69 30 35 16 58 45 67 70 9 60 15 22 44 49 54 46 8 41 34 14 11 24 39 26 20 33 18 56 32 55 36 2 10 19 6 53 7 23 3 43 42 4 28 5 17 1 25 12 > 37 1 -0.08 10 0.37 11 0.37 12 -0.15 13 -0.09 14 -0.15 15 -0.18 16 -0.15 17 0.14 18 0.28 19 0.33 2 -0.68 20 0.14 22 -0.11 23 0.04 24 0.23 25 -0.15 26 -0.15 27 0.91 28 -0.15 29 -0.15 3 -0.9 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.9 5 -0.84 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.57 7 0.1 8 0.03 9 -0.14 > 9 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 3 3 4 27 anion 5 1 6 19 23 24 rings 6 23 24 25 26 28 29 rings 6 7 8 9 12 14 16 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0270B1710000000D > 88.2519 > 50.872 > 10 15 15357701920351947028 102385 1 17836921570677841729 10906281 52 18272382965937146604 11991303 11 18335137626663872647 12236239 1 18260547818291186648 12539765 74 17988933231978265141 13533116 47 17845374358521728382 13540713 5 17970909092783278534 14251764 18 18334857229760492829 14840074 17 18113899351251183100 15131766 46 17024605601645219204 15183329 4 18413672400402929612 15276724 80 17748541537694835100 1577012 14 18260266369089359620 15849732 13 18040720263879437876 15927050 60 18342455933130236887 16090146 7 18269014057924918656 16994733 274 15698001799982735043 18681886 176 18409164450527608921 19319366 153 17822283557613038970 20554085 129 17988349382961784347 21033650 10 17344659000430841184 21792934 111 17095791158440254340 22224240 67 18343294843653565689 23559900 14 18201440341758254288 23569917 315 18412546501182558583 23576562 1 18116719701898555645 249057 3 18409452488567398988 4017518 198 18201443558420273782 4073 2 17703780461992519950 504843 32 18260268581763090259 5265222 85 18341897453804006383 5385378 56 18269839705880868843 563151 97 18269282253506958321 5758199 1 18201439147667305337 59755656 215 17203609246789000197 59755656 520 18412256242870204679 6328613 192 18410016576133811324 6898599 12 18194691590567532820 > 573.09 19.24 3.29 1.68 0.82 6.53 -0.25 -13.07 -0.78 -2.18 0.73 2.32 -0.5 -2.53 > 1205.001 > 324.7 > 2 5 10 $$$$