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Showing structure for CHEM012780: Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-dimethyl-
79657 -OEChem-10101916213D 46 52 0 0 0 0 0 0 0999 V2000 5.6193 2.3335 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6219 2.3279 -0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 -2.3234 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 -2.3277 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 0.0036 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6919 -0.0011 0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 0.0009 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.0003 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 1.2285 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 1.2280 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 -1.2274 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.2279 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 0.0016 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 -0.0006 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 1.2126 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 1.2099 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -1.2090 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 -1.2117 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 2.4182 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 2.4172 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -2.4166 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -2.4178 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 2.4172 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 2.4150 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -2.4144 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 -2.4166 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0453 1.2467 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 1.2424 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 -1.2405 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0434 -1.2445 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -0.0211 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1498 -0.0024 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 3.3980 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 3.3974 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 -3.3967 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -3.3976 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 3.3729 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 3.3702 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 -3.3692 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -3.3719 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5842 0.9816 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4943 -0.5443 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4926 -0.5827 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5288 0.9125 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5123 -0.8672 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5287 -0.0658 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 28 2 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 5 31 1 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 6 32 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 16 28 1 0 0 0 0 17 25 2 0 0 0 0 17 29 1 0 0 0 0 18 26 2 0 0 0 0 18 30 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 26 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 31 41 1 0 0 0 0 31 42 1 0 0 0 0 31 43 1 0 0 0 0 32 44 1 0 0 0 0 32 45 1 0 0 0 0 32 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 79657 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.57 15 0.09 16 0.09 17 0.09 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.54 29 0.54 3 -0.57 30 0.54 31 0.3 32 0.3 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.42 6 -0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 5 13 15 17 27 29 rings 6 6 14 16 18 28 30 rings 6 7 11 13 17 21 25 rings 6 7 8 9 10 11 12 rings 6 7 9 13 15 19 23 rings 6 8 10 14 16 20 24 rings 6 8 12 14 18 22 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001372900000001 > <PUBCHEM_MMFF94_ENERGY> 114.2063 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.067 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 16029001752125558901 10906281 52 18338253612135071082 1100329 8 18410573963676614872 12107183 9 17762055436946637515 12236239 1 18410856563934756871 12788726 201 17560807571887681537 12838862 33 18338498798933052361 13140716 1 18266458900154810611 13402501 40 18410575084663078924 14341114 176 18409733962573399061 14394314 77 18413394228562551249 14790565 3 18410859866764678956 15131766 46 16155697867572100964 15183329 4 18410011039492997187 15196674 1 18410573989446418433 15320467 1 18410856555344835270 16087824 20 18337954481650756069 16112460 7 18270131097810277561 16992752 21 17543915608228667946 1813 80 17095521803444009092 18608769 82 18411417353556577731 18681886 176 18341325682494233088 19591789 44 18410573985151470637 19611394 137 17969798564786344219 20028762 73 18272367564079688398 20721686 56 18408044013307360011 21033648 29 17774422963222728066 21133410 127 17898840511925259053 21133410 171 17188912237991466422 21236236 1 18411981368635488517 21267235 1 18410862044339712142 21279426 13 18410855425768423828 21421861 104 17968364642604328706 23522609 53 18194434192682650181 23559900 14 18412537725862064217 24771293 8 18128519644183081344 3004659 81 18333732412559675760 335352 9 18410856568229724591 338550 245 18334580174067616828 350125 39 18410855464428436320 3633792 109 18338791209872724269 3680242 22 18262233314356921402 4073 2 18041565848609203346 4093350 32 17131558240808716327 4144715 1 18336839614728887483 4214541 1 18410855460218046957 5104073 3 18410855455833195385 59755656 215 18410858750468743198 > <PUBCHEM_SHAPE_MULTIPOLES> 625.11 15.7 3.24 0.6 0.01 0.01 0 -0.03 0.1 0 -0.01 0 0 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1479.805 > <PUBCHEM_SHAPE_VOLUME> 311.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012780: Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-dimethyl-
