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5460337
  -OEChem-10091902083D

23 24  0     0  0  0  0  0  0999 V2000
    1.8565   -0.0154    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997   -0.6480    1.0206 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.3441   -1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036    2.0050    0.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.7723   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.0870   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    0.7113    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    0.3743   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    2.0519   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -1.4717   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    0.1921    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799   -2.0050   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -1.1841    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    0.0096    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -0.3613   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -0.4874   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    1.1980   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    2.9919   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    2.8039    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -2.1263   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525    0.8303    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -3.0724   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -1.6195    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5460337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
15
20
13
21
16
14
11
12
4
3
1
19
10
6
7
5
9
8
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.36
15 0.95
18 0.15
19 0.27
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.9
4 0.03
5 -0.18
7 -0.15
8 0.24
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 15 anion
5 4 5 6 7 9 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0053517100000002

> <PUBCHEM_MMFF94_ENERGY>
21.8222

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.757

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18335419075506171498
11132069 177 18343865515293527207
11578080 2 17678150841586153308
12119455 92 16630526198558977125
12236239 1 17822017501563158302
12251169 10 17989203784715666528
13024252 1 15430039825303457957
13296908 3 18336258045822588781
13581323 91 18412546500590551902
15375462 189 18040714774837270114
15653759 3 17989486316449484978
16752209 62 18262221258314811447
16945 1 18341059566452512949
17804303 29 18272375286498626425
18186145 218 12324233941171653396
19049666 15 17487629511149782204
19422 9 18041282071772348282
200 152 16370720414077532240
20361792 2 17676199208266683701
20510252 161 18129665196968811313
20871998 184 18272932713113569015
21650355 55 18412538816936575681
22112679 90 18263100905950478453
22959321 94 18408884048812394762
2297311 6 18200609037725962372
23175994 123 16773805766371820552
232386 152 18337678623614860983
23402539 116 18201993323134403165
23463225 33 18408608075641259255
23559900 14 18271810069356296164
2838139 119 14404074457395048611
43471831 8 18335420102098931067
449060 23 18407761443245695102
465052 167 18044110149261409291
474 4 17315651844224080572
7364860 26 18053385680033052725
77492 1 17822020791376374668
90316 7 18408605825173789685

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
7.14
1.78
0.95
5.23
0.34
0.06
-2.9
0.9
-1.53
-0.08
0.72
-0.07
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.033

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xa0913f98>