6453911
  -OEChem-10101916303D

 61 60  0     0  0  0  0  0  0999 V2000
   -0.0938   -0.0593    0.1717 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    1.1941    2.2564 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -1.3104    1.2954 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.9168   -1.8054 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -2.0362   -1.0624 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    0.2857    1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -1.1396    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    1.3471   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -0.7287   -0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319    3.0265    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.9436    4.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.0311    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -1.1666    3.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    1.0789   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    1.5389   -3.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -3.6485   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123   -2.0653    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    0.7060    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -2.9528    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    3.7329   -1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -1.9454   -2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    1.2644    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -3.6243   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    4.4282   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -0.8172   -3.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    3.2281    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    3.6241    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    3.3561    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    1.2447    4.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    1.5401    4.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.1087    4.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    0.0975    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248   -0.2235   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    1.0091    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -1.9264    3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -1.3009    3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.1817    3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    1.2110   -2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749    1.5522   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627    0.0036   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    1.9970   -3.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    1.9257   -4.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    0.4592   -3.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -3.6731   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -3.7545   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -4.5062   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -1.8702    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -1.4045    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -3.0749    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -0.0317    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -3.3877    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    4.2563   -2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -2.8999   -3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    0.9472    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    2.0361   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -4.5921   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -3.2394   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    5.5026   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    3.9593    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -0.8613   -4.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    0.1655   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 22  2  0  0  0  0
 18 50  1  0  0  0  0
 19 23  2  0  0  0  0
 19 51  1  0  0  0  0
 20 24  2  0  0  0  0
 20 52  1  0  0  0  0
 21 25  2  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6453911

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
25
18
7
6
11
16
14
22
15
21
19
12
10
8
2
13
3
23
20
9
17
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.19
10 -0.08
11 -0.08
12 -0.08
13 -0.08
14 -0.08
15 -0.08
16 -0.08
17 -0.08
18 -0.38
19 -0.38
2 0.69
20 -0.38
21 -0.38
22 -0.3
23 -0.3
24 -0.3
25 -0.3
3 0.69
4 0.69
5 0.69
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.59
60 0.15
61 0.15
7 -0.59
8 -0.59
9 -0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00627A9700000001

> <PUBCHEM_MMFF94_ENERGY>
12.8208

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18341629095731582537
12160290 23 17749954354306719861
12788726 201 17751384827355624815
133893 2 17274239683186683746
14251757 17 18051408466147247768
14863182 85 17266390527475086983
15420108 30 17185028913577189309
17980427 23 17904468955528895347
20691752 17 18188504591088065346
23419403 2 18272370815274140970
23557571 272 18040432196053925055
23598288 3 17683759467768711448
238 59 17843649284727714588
35225 105 17317004058409795977
376196 1 17262658471245726896
469060 322 17405662297788820503
5845 1 14443403721953397265
81228 2 17822583702849065909
9981440 41 17623235690481750552

> <PUBCHEM_SHAPE_MULTIPOLES>
582.08
6.62
4.88
4.1
0.08
1.03
0.51
-2.31
0.52
-3.08
-1.49
2.13
1.16
4.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1035.576

> <PUBCHEM_SHAPE_VOLUME>
374.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$