441476
  -OEChem-06042102413D

 23 23  0     1  0  0  0  0  0999 V2000
    0.3232   -1.2449    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    2.3421    0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    1.2626    1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -0.1700   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -2.4603    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    0.7692   -0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -1.0780    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    1.1816   -0.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3473    1.1766   -0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8270   -0.0846    0.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9667   -0.1290   -0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0564   -1.3400   -0.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4091   -0.2252   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    1.2475   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446    2.0514   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -0.0347    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.2307   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -1.5222   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    3.1182   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    2.0764    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    0.6465   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -2.1969    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.7246   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441476

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
8
2
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.34
12 0.56
13 0.66
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006BC8400000001

> <PUBCHEM_MMFF94_ENERGY>
25.7622

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.106

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18340762659331474837
12716758 59 18270117899001106354
13024252 1 14056727828609785068
14128692 85 18193287509660008324
161256 15 17910394214415333984
16945 1 18410299115866096854
193761 8 17618224348436558423
20588541 1 18342465850018883583
20871998 184 18272377515565937727
21040471 1 18267305322376688348
22344851 341 17907580220747276347
23402539 116 18341035346799524335
23552423 10 17972601257920496924
23559900 14 18341892996624913788
241688 4 15312379608240261563
2748010 2 18052813942728966055
3312278 4 18261960776869445542
369184 2 18334858294685197620
5084963 1 18341890740801868668

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
3.92
2.05
0.81
1.53
0.15
-0.11
0.34
0.38
-1.11
-0.29
0.18
-0.14
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.022

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
