15051737 -OEChem-04252408263D 57 60 0 1 0 0 0 0 0999 V2000 1.6612 0.3320 -1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 -0.2774 -0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 2.2870 -0.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -0.0006 2.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 -1.7120 1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 -1.1625 -0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 1.2047 -0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 4.0302 1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -2.3401 2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -2.4961 -2.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -0.0531 -2.1647 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4769 4.3837 -0.9531 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 -1.9539 -1.0808 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0067 -2.3656 -2.2144 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1150 -0.4729 -0.7802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3083 -1.2749 -2.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -0.0237 0.4949 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1656 0.0071 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 0.0014 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 1.3835 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 0.0203 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 0.0102 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0757 -0.9625 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 0.0308 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 0.0348 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3760 0.0452 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5425 -0.6634 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 3.6039 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -1.2912 3.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -1.2072 4.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1973 -1.4989 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 2.3811 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -2.6143 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 -3.2873 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 -3.4681 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -1.5796 -3.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 -1.0869 -3.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.7196 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 1.4089 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 1.6862 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 0.0087 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 0.0452 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 0.0458 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 -1.2123 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6945 0.4060 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 -0.9838 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 5.3836 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 3.9836 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 -0.6852 4.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -2.2169 4.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -0.6889 5.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5699 -2.4009 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0856 -1.7052 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9186 -0.6911 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 2.6397 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2442 2.2539 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3297 3.2039 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 4 29 1 0 0 0 0 5 23 2 0 0 0 0 6 26 1 0 0 0 0 6 31 1 0 0 0 0 7 26 1 0 0 0 0 7 32 1 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 28 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 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 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 15051737 > 1 > 2 17 38 46 15 10 51 20 28 29 1 48 47 26 42 13 12 45 50 32 16 8 39 33 25 40 35 14 3 34 36 18 5 31 24 41 43 19 11 37 49 23 30 7 9 22 44 27 4 21 6 > 39 1 -0.26 10 -0.68 11 -0.49 12 -0.8 13 -0.04 14 -0.04 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.43 20 0.28 21 0.08 22 -0.15 23 0.66 24 -0.14 25 -0.15 26 0.7 27 0.06 28 0.78 29 0.66 3 -0.43 30 0.06 31 0.28 32 0.28 33 0.1 34 0.1 35 0.36 4 -0.23 41 0.15 42 0.15 47 0.37 48 0.37 5 -0.57 6 -0.56 7 -0.56 8 -0.57 9 -0.57 > 10.8 > 11 1 10 cation 1 10 donor 1 12 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 21 22 24 25 rings 7 1 10 11 13 14 15 16 rings > 32 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00E5ABD900000002 > 112.0561 > 56.5 > 10906281 52 18265353754084369208 1100329 8 15912745310836816834 11578080 2 17389700623048263608 11828532 37 18113625573853041789 12107698 1 18410849976062028061 12166972 35 17632297886607664532 12293681 4 18335709290979083425 12788726 201 17973177140558951924 13009979 54 16413815698987117574 13140716 1 16987420100496579038 133893 2 17628674995746884428 14863182 85 16558756723474459742 14955137 171 18202004352430986902 15849732 13 18131346432447866020 16945 1 17202461356681166022 17980427 23 17775012253883690368 17980427 26 17825356761025920864 20600515 1 17749969760138223884 20691752 17 17842585984185742502 21033650 10 17681298575798086236 229495 10 17764880477677126178 23419403 2 17972058069634097360 23559900 14 18131058313409825997 238 59 18198925753562993637 3493558 16 17344908512197690601 394222 165 17843973760558250948 4409770 3 15682000327800757670 57527452 28 17418373606115899086 6086070 43 17971443283952619397 81228 2 17761239634317414664 9981440 41 17761485198482116560 > 590.78 8.7 3.42 3.25 9.35 4.28 -3.95 -1.32 1.2 -2.51 1.77 -0.31 -1.68 0.63 > 1265.976 > 321.3 > 2 5 10 $$$$