83268
 OpenBabel05082101303D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.2425   -0.8544    1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -0.2789   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.0446   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    0.0232    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -0.3071   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -0.0490   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.4595    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -0.2819   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.3832    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -1.0500    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -1.3303   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    0.3277   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.6955    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.9901    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -1.3437   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.3286   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -0.1900   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    1.6622    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    2.1858   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    1.6378    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    0.3502   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -0.1286   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.3307   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    1.5688    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    1.5803    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    2.1067   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -2.0783    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -0.9126    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -0.9320    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324   -0.6576    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83268

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
30 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 4 7 8 hydrophobe
3 6 9 10 hydrophobe
4 2 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0001454400000003

>  <PUBCHEM_MMFF94_ENERGY>
14.9146

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18040713714375973645
11062470 55 12540692639168836503
124424 183 18270393889146389541
12932764 1 18261100881213763103
14144814 61 18334853905160016801
14325111 11 18273213118595962893
14390081 3 18131627881253859013
15775835 57 17967535640500537091
190213 19 18333450949687041532
20279233 1 11458423552808126381
20339313 130 17632027398500240460
20645464 45 17989215828315752191
21028194 46 16702300161277502047
3248919 1 18261384542571537391

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.63
1.22
1.02
0.83
0.52
-0.13
0.1
-0.46
0.23
-0.16
-0.08
-0.22
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.973

>  <PUBCHEM_SHAPE_VOLUME>
130.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
