10680
  -OEChem-06042102343D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.1912    0.8759    0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774   -2.8170   -0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -0.4860   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -0.2686   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    0.7459    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -0.0154   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -1.7034   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -1.5098   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -0.5586   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    1.9152    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -0.9749    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    1.1851   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    0.6127    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    1.8470    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.7357    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    1.4240   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    0.4636    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -2.4015   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -1.5103   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    2.8804    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -1.9122    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    1.9475   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    0.5639    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    2.7562    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559   -1.4810    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    2.3572   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    0.6501    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10680

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.16
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
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 0.15
3 0.09
4 0.05
5 0.08
6 0.03
7 0.47
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
6 1 3 4 5 7 8 rings
6 3 5 9 10 13 14 rings
6 6 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000029B800000001

> <PUBCHEM_MMFF94_ENERGY>
52.1033

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17763463215937963551
10608611 8 18342454889420612688
10616163 171 18339644541868728302
11132069 177 18413387622553793512
12107183 9 17758671149094547672
12173636 292 18412538838215934751
12236239 1 18113616785278711608
12251169 10 18335419058626839812
12390115 104 18058187045917566929
12403814 3 17967810540098913893
12500047 106 18342170072821942290
13140716 1 18196659720713077267
13167823 11 18334011696638900474
13380535 76 18342458110424584151
13583140 156 17168141226512086633
13760787 19 18335423495612984166
14897335 6 18410856542613011678
15042514 8 18338803441607345163
15196674 1 18410293596801479376
15442244 35 18336261246163970618
15536298 74 18271245993636555662
15669948 3 18341889744390795502
16945 1 18341613745861182607
17492 89 18408605894073017466
1813 80 17023749979935929062
18186145 218 18128828438391486300
19050596 39 18261670458876618050
20279233 1 16487257681717948830
204376 136 18339646642286414961
20510252 161 18201160962150396129
20645477 56 18412829092206180752
21267235 1 18408612461119444354
21524375 3 18340485573800582831
23366157 5 18045227028835090190
23402539 116 18343292670083563957
23402655 69 18335423487107510652
23463225 33 18335419032725193158
23557571 272 18129391551775321598
23559900 14 18201724999221212126
2748010 2 18123482587651938159
335352 9 18338234839355091230
3545911 37 18412266138448259636
4214541 1 18410292510486080772
474 4 17459194152292286556
474229 33 18411983564160569643
5104073 3 18335700563752900344
573450 72 18336535088778152690
58051976 100 18335704970304806398
58051976 378 18270116803921856021
633830 44 17985831436883293909
6430166 295 18410854339363347560
69090 78 18409727348371236003
7097593 13 18188476970496055410
7364860 26 18054510205497632727
77779 3 18408605863991447536
7832392 63 18409166636660408284
9709674 26 18342463642395455918

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.04
2.14
0.68
4.22
0.59
-0.01
-2.7
-0.48
-1.29
0.13
0.19
-0.01
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.238

> <PUBCHEM_SHAPE_VOLUME>
178.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
