69791279 -OEChem-04262406023D 46 49 0 0 0 0 0 0 0999 V2000 -7.4787 -0.3594 -0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 2.2072 -1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 0.3451 0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -0.3655 -0.4703 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 1.0895 1.4456 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -1.2887 0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 0.9298 -0.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 0.3700 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -0.3576 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 1.0756 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -0.3872 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 0.3583 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.2366 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 0.0121 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3741 0.3707 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 -1.1611 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 -1.0764 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1204 -0.3565 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 1.0243 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 -1.0808 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 1.8901 2.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 0.1343 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 -2.1963 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0739 -0.9161 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4159 -2.0826 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1767 -1.1281 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 3.1858 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 -0.0247 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -1.4516 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 0.8931 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9034 0.9300 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 -1.6512 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9800 -1.6706 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 1.2585 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 2.3702 3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3923 2.6851 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8763 1.0400 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 -3.1199 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1469 -0.8255 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -2.9073 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0017 -0.7451 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9440 -2.1949 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2467 -1.0165 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 4.0622 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 3.5003 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 2.8196 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 22 2 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 23 2 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 69791279 > 0.8 > 1 68 44 76 41 5 53 75 33 51 24 42 36 71 14 3 46 74 13 38 48 65 30 4 23 37 73 72 2 67 39 49 57 56 26 6 45 54 62 52 21 59 61 78 7 40 11 58 80 12 10 32 77 63 60 47 43 31 55 28 19 50 34 25 18 79 17 29 70 27 15 16 9 20 66 22 8 69 64 35 > 33 1 -0.36 10 0.17 11 0.51 12 0.72 13 0.48 15 -0.15 16 0.31 17 -0.15 18 0.08 19 0.39 2 -0.36 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 3 -0.87 30 0.4 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.62 6 -0.62 7 -0.62 9 0.31 > 5 > 9 1 1 acceptor 1 3 donor 1 4 acceptor 3 6 7 13 cation 4 3 4 5 12 cation 6 14 16 22 23 24 25 rings 6 4 5 8 9 10 12 rings 6 6 7 13 14 16 19 rings 6 8 9 15 17 18 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0428EE2F00000001 > 98.3078 > 45.735 > 10 15 16128363888151759954 10162869 55 18334849567269753254 10299344 5 18342454846465801431 10411042 1 18043242437472109786 10912923 1 18343311357206888712 11315181 36 18273214197160171073 11719270 70 18131349696064420286 11724838 91 18342738516513431698 12107183 9 17409661947370603202 12166972 35 18411416207418033896 12236239 1 18341613693946989811 12616971 3 18338528468714800368 12741549 16 16588013612332492020 13073987 5 16558475171040858306 13533116 47 18333731321426901556 13668630 136 17894351064235155371 13914758 101 18040713620029416677 14068700 675 17846776343490467593 14170010 4 18114178649507474164 14251764 18 18342457040887946022 15131766 46 17972881646297765916 15183329 4 18412269440703130199 15419008 47 16660357082480567380 1577012 14 18342470222142889456 15840311 113 18201154447777284376 17844677 252 18113902628343008564 17857418 61 18342175557468779658 19377110 9 18131641057918286859 20028762 73 18340765953978209070 20157964 124 18187646937985072612 20511986 3 18342727499209998626 20554085 129 14851874881537902809 21033648 29 16081369712839328276 21267235 1 17560803277943309927 21315763 28 18333447647448008733 21344244 78 18339348696659329088 22061861 79 17313106341081101666 2215653 11 16370725911467002730 22224240 67 14117513255758060519 23081809 10 18341903982239030329 23198884 109 17822007610875954581 23522609 53 18056788557453594897 23559900 14 14996294638323327278 23569917 315 18343308045751297942 249057 25 18341622507241506481 3004659 81 18272376369183787342 3411729 13 14057867026642933526 3633792 109 18186795847371159659 397830 11 16734125606874283297 4015057 19 18114751524165505017 4073 2 17531814678750254370 4098825 35 18186793648564247269 4149490 64 18115026423963893507 4325135 7 18273214196543219919 504579 68 18410866481520795652 5283156 175 18343018883114292875 59682541 35 16343411894986251762 59755656 215 15140957331444499162 67856867 119 18342737455334970744 > 519 22.19 2.11 1.54 8.39 1.05 -0.47 -7.79 1.39 -3.02 0.24 1.17 0.84 -4.57 > 1146.683 > 276.8 > 2 5 10 $$$$