529352
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.5855    0.0685   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.5013    0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    0.1736   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    0.1551    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.5498   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -0.5559   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    1.5602    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -0.5155   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    2.1706    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -1.9687    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -2.0311   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.0083   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -1.6292   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    2.1639    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    3.2497    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -2.6754   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -2.0218    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -2.3077    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -2.3552   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -2.3769   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312   -2.4801    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -0.5611   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    0.9910   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529352

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.14
11 0.06
12 -0.3
13 0.15
14 0.15
15 0.15
2 -0.62
22 0.15
23 0.15
3 0.09
4 0.34
5 -0.15
6 -0.17
7 -0.15
8 0.42
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 4 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000813C800000001

>  <PUBCHEM_MMFF94_ENERGY>
34.6789

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411981351798543369
12932764 1 17604415388693049231
14128692 85 18339929315126633932
14252887 29 18059307529559237190
15375462 189 18334299781312031387
161256 15 18340762732309092632
16945 1 18410287008337647001
17990270 104 18193835075056425427
18619055 16 18261667069577930166
193761 8 17185877732005235206
20201158 50 18407759252569800402
20281407 28 18412265034103627018
20645477 70 18126281085321215439
20711985 365 18120651331834902454
20871998 184 18057880256060208990
20871998 22 18272380758250233382
21501502 16 18266463092412162968
23463225 33 18337954476389917910
23552423 10 18263645237225504349
23559900 14 18341044104844443354
2748010 2 18122340443688015525
3312278 4 18408326600606571634
7364860 26 18056478597614953456
8809292 202 18261678163584217195

>  <PUBCHEM_SHAPE_MULTIPOLES>
236.1
5.13
2.15
0.66
0.23
0.12
0
-2.18
-0.46
-0.21
0.21
0.16
-0.05
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
488.653

>  <PUBCHEM_SHAPE_VOLUME>
135.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
