13676
  -OEChem-04262402163D

 29 29  0     1  0  0  0  0  0999 V2000
    0.0706   -0.6941   -1.6383 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.9794    1.5134 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -0.7739    0.0261 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.6634    0.7425    0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -1.1848   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -1.1264    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    1.7933   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158   -0.2900   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    3.0644    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    1.0447   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -1.3082   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    1.3611    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -0.9919    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.3427    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -2.1951   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199   -0.5114   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -1.3140   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -0.1462    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -1.8802    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    1.5538   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    1.9423   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    3.8980   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    3.3248    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    2.9305    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    1.8540   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -2.3545   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.4002    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408   -1.7847    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    0.5891    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13676

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
15
4
17
24
23
18
3
14
13
9
6
16
22
5
10
20
2
21
12
11
8
7
25
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.35
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.68
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 1.2
4 -0.55
7 0.28
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000356C00000001

> <PUBCHEM_MMFF94_ENERGY>
15.6103

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967538952068210435
12251169 10 18341333314477102991
12500047 106 17750228119806461333
12633257 1 18339652156940150795
12696612 119 18413389834467297421
12932764 1 18040710342742380207
14250199 8 18340197583226446735
14648413 74 18272093777035629079
14787075 74 17469879347782321519
15209289 33 18113340790881140242
15375462 189 18041559114100457042
15653759 3 18410014299457713823
15775835 57 18057891440065701473
16945 1 18336533920272734879
17041 49 18340769256443101216
18785283 64 18116715325791129740
19422 9 18272372026724145183
20233049 118 18192150395667545332
20339313 130 18272657814064162564
20671657 1 18269558398075495244
20681677 274 18262800786441504107
21041028 32 18341615880391740272
21501502 16 18200593725740420535
21524375 3 18051402174326302248
22445834 79 18114463349493220043
23419403 2 15736536774252904591
3286 77 18259702315582713070
7364860 26 18342457084085629844
81228 2 15808012061019996498

> <PUBCHEM_SHAPE_MULTIPOLES>
293.79
6.56
2.55
1.23
0.78
1.86
0.12
-0.4
-1.07
-1.91
-0.73
-0.16
-0.45
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.915

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$