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Showing structure for BMDB0010339 (3-alpha-androstanediol glucuronide)
53480451 -OEChem-03232316423D 73 77 0 1 0 0 0 0 0999 V2000 -7.3415 1.5377 -1.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -0.4614 0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -0.7105 0.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 1.2559 2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 2.3075 -0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3916 2.5890 -1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 0.5229 -2.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9008 -1.2257 -0.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 -0.3484 -0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3794 -0.4267 0.7163 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1888 -1.3818 -0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4568 0.6427 0.5077 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2354 0.4540 -0.8100 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5142 -1.1046 1.0732 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0777 -0.3987 -1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 0.5982 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -0.2548 2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 0.8055 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -1.2222 2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 1.6164 -0.6713 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1128 -1.1660 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6698 1.5684 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -1.9648 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 -2.8359 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9784 -0.9004 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -1.9857 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -1.7799 0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4548 -0.4116 1.1081 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5711 0.9573 1.7877 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9120 2.0660 0.7886 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9957 0.2534 -0.5982 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1540 1.6557 -0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3017 -0.2514 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 0.6521 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 -1.4108 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 1.6131 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -0.0579 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -0.1681 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -1.4081 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 1.6154 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 0.4544 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -0.4095 2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 0.7739 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 1.3624 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9283 -0.1651 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -0.9903 3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -2.2485 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 2.5723 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -1.4246 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -0.1024 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7781 2.5852 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6376 1.0713 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -1.6828 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -3.0230 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -3.0459 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 -3.5780 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 -3.0455 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5046 -0.9643 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -1.7608 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7289 -1.0353 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -3.0495 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 -1.6947 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 -2.5188 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9501 2.2611 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 -1.1556 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 0.9041 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 3.0147 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 0.2114 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 1.6812 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 2.1259 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 2.4975 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2558 2.3829 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5972 0.2088 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 64 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 70 1 0 0 0 0 5 30 1 0 0 0 0 5 71 1 0 0 0 0 6 32 1 0 0 0 0 6 72 1 0 0 0 0 7 33 1 0 0 0 0 7 73 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 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 22 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53480451 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 24 46 47 18 2 17 20 42 14 33 15 4 32 34 38 19 35 41 28 39 25 29 11 9 23 36 37 8 3 43 21 27 26 30 7 40 13 44 10 16 31 5 45 6 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 2 -0.56 20 0.28 27 0.28 28 0.56 29 0.28 3 -0.56 30 0.28 31 0.34 32 0.28 33 0.66 4 -0.68 5 -0.68 6 -0.68 64 0.4 7 -0.65 70 0.4 71 0.4 72 0.4 73 0.5 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 7 8 33 anion 5 12 13 18 20 22 rings 6 11 14 21 23 26 27 rings 6 3 28 29 30 31 32 rings 6 9 10 11 14 17 19 rings 6 9 10 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 03300C0300000001 > <PUBCHEM_MMFF94_ENERGY> 110.3074 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.582 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 15719397230521543479 10670039 82 17203328867050036145 10674148 151 16081096974902238198 10763959 59 18407762547184340900 11578080 2 18260276239420468451 11828532 37 14835540575539792589 11991303 11 18130222761281657623 12120059 20 11098729271421205400 12166972 35 17703789262106313569 12516196 113 10737285736106616623 12596602 18 13767922412224734252 13685833 64 10159690322669267365 13690498 29 16342275056715169799 13782708 43 11887954345793796445 14020679 6 16081375197206818025 14251751 18 12823290212872172940 14341114 328 14201395015163450002 14840074 17 18412823582285795461 14848178 5 11095888193604430084 14951699 99 16805328807452487188 15183329 4 16702306745520518772 15510800 12 11167943605815335532 17857418 61 10953459618016643663 17980427 23 16732988656344142503 18335252 114 18272365339380950820 19377110 9 12251903702815776310 1979834 28 13768200554243455313 19958102 18 15626228995929193053 2026 5 12319456572030026781 20567600 247 9943520800261970965 20775438 99 14618501377772762317 21033648 29 17968376853243531216 21223535 225 18059292041870641001 21315764 119 16415482627312904973 21637258 2 10303806575717924243 21781051 124 16701736176591033991 23559900 14 14835826400917785171 2838139 119 18411981342987237965 3004659 81 16200426940502348662 38570 142 18272091582666264215 4058900 60 18271532992300184523 4173938 77 18339650043648494809 474 4 18272365356898520851 504579 68 17417799627087317197 5718773 13 11887411161897550524 57724786 102 18261959651846827948 58902169 19 18060415790077275614 59682541 52 17489871514338263918 59755656 520 18342176670050672783 6086070 43 18272368694025014490 6608658 132 17489597718885035041 9689198 14 16878237415438260956 > <PUBCHEM_SHAPE_MULTIPOLES> 632.17 18.35 2.37 2.11 2.06 0.05 0.34 9.89 -7.59 1.05 -0.06 -0.45 0.16 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1345.973 > <PUBCHEM_SHAPE_VOLUME> 345.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010339 (3-alpha-androstanediol glucuronide)
