529345
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.8994   -0.9849   -1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    1.4783    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.3116    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.3107    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -1.2025    1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -1.1138   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -0.4896   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    1.6942    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    0.1377   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    2.2236    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -0.6483   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -1.0937    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.4849    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -2.0758    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -1.5662    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -0.6410    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -0.4884   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -1.4769   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -1.9833   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -1.5721   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    2.3518    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    3.2965    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -0.7255    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -0.6905    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -2.1859    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  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
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529345

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
6
5
3
2
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.16
11 0.42
12 0.06
2 -0.62
20 0.15
21 0.15
22 0.15
3 0.14
4 -0.14
7 -0.15
8 -0.15
9 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 5 6 hydrophobe
6 2 4 7 8 9 10 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>
000813C100000004

>  <PUBCHEM_MMFF94_ENERGY>
34.1284

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334857203900726097
10857977 72 18271235032932400024
11206711 2 18261391100881103621
12202030 40 17532088478789134099
14128692 85 18342744030544590676
16945 1 18122626050428903440
20281407 28 18202565046925418070
20361792 2 18411980277887979303
20645477 70 18267579298889548895
20711985 344 18189041006796510313
20715346 28 17703218504287073364
20871998 184 18200314290683102461
20871998 22 18342746203914034934
21501925 9 18269822246205476395
23552423 10 18187935009525361948
2748010 2 18411410717837873821
6338986 31 18340185445570052151
7364860 26 18057605571458844336
81228 2 18194682562061336881

>  <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4.86
1.9
1.09
0.4
1.12
-0.01
-3.09
0.04
0.02
0.16
-0.18
-0.52
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.578

>  <PUBCHEM_SHAPE_VOLUME>
137

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
