108443
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
    0.9553   -1.8206   -0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -0.9473    0.7971 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6026   -0.0354    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.5520    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.3103    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -1.1425   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    0.0373   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908    1.7100    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -1.0114    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752    0.9760   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -0.4271    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    1.5605   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    0.8589   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -1.5969    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -0.6303    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.7558    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -0.8437   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -1.8726   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    0.4707   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    2.0617   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    1.4234    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012    2.5493    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -2.0149    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    1.5661   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.9734    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    2.5629   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    1.3141   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  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 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108443

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
19 0.15
2 0.42
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.14
4 -0.28
5 -0.14
6 0.42
7 -0.29
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0001A79B00000004

>  <PUBCHEM_MMFF94_ENERGY>
30.0168

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409727322696741549
107287 299 17989207057449142999
11031198 65 17703789223425019440
11132069 177 18261953045880917921
12897270 3 18412551985211086823
12932764 1 18336837394256597355
13764800 53 17895211977808071521
13839132 238 18334857173477239308
15219456 202 18342179951014620930
15775835 57 17749109984747179204
16945 1 18041288771583778451
17357990 137 16443643293379963340
18186145 218 17988938789887244720
19422 9 15267075739029926999
19786989 88 17917715724895113526
20201158 50 18342739593864329869
20361792 2 14979671040212855081
20525323 117 18334007315798482719
20671657 53 17629218013168723990
21028194 46 18407760348081652184
21524375 3 18270112552020037080
21947302 44 18343021051824662654
22802520 49 18196949789465659831
230 275 17676212333686701038
23402539 116 18336535131400673926
23552423 10 17824540777749200179
23557571 272 18337120076045252187
2748010 2 18261118417955648583
305870 269 17749382629323786218
3248919 1 17917142797943647315
369184 2 13406802133608267173
7364860 26 18191017907165176858

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.23
1.65
1.13
1.23
0.12
0.12
1.88
0.08
-0.24
0.12
-0.61
-0.2
0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
549.334

>  <PUBCHEM_SHAPE_VOLUME>
146.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
