118163
  -OEChem-10101916273D

 41 40  0     1  0  0  0  0  0999 V2000
   -2.0688   -0.1340   -0.0071 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -0.4072   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    1.3578    0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -1.3302    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.0348   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -0.1756   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    0.0466   -0.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4162   -0.1854   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    1.3810   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346   -1.0473   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -0.3437    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    1.4819    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    0.4793   -2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    1.6029    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -2.6914    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -0.6601    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    0.4894   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -1.1935   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    0.5490   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -1.1673   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    1.6188   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    2.1703    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    1.4586    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -2.0772   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -0.8858   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -0.9582   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.3308    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -0.3947    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    0.3902    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.5965    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952    1.8150    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    2.2046   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086    1.5126   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    0.1763   -2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.4168   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    2.6246    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    0.9193    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.5238    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -2.9877    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -3.3077    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -2.8854    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118163

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.97
13 0.28
14 0.28
15 0.28
2 -0.58
3 -0.58
4 -0.58
8 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
4 5 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001CD9300000001

> <PUBCHEM_MMFF94_ENERGY>
43.0806

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17418102035175199036
122479 349 17987533519485179169
12346177 29 18187640340435647647
124424 183 18412539907931790630
12592029 89 17314215697232966819
12932764 1 17458064871982021744
13296908 3 18411144666589499634
14144814 61 18334294262415861488
14289901 80 17846213397393689166
18186145 218 18113341912152070484
187816 3 18411127053218646007
200 152 16702009894703222637
20279233 1 17749381581594189926
20281475 54 18334862731629169830
20602899 9 18188474844698175199
20645477 56 17531241777294103389
20645477 70 18272086093956705182
21339142 149 18201999924203737747
21524375 3 17628089897074704265
22169311 21 18187641436052877422
22485316 2 17676479575553281814
2306618 200 18113054939722781077
23402539 116 18272930527618728335
23557571 272 17822570633205828580
23559900 14 18334852819308789922
23598291 2 17604734263986556670
3248919 1 18412263943361190950
58051976 100 17240766211267725743
633830 44 18341903965364765460
74978 22 18260827141494342232

> <PUBCHEM_SHAPE_MULTIPOLES>
309.3
8.44
1.85
1.57
5.88
0.69
0.34
-0.59
0.86
-1.09
-0.78
-1.5
-0.11
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.807

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$