637796
 OpenBabel05082101313D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4186   -1.4556    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    0.8912    0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -0.6661   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.6740    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -0.1408   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.1065   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    1.6477   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    1.2285   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -0.4621    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -0.5542   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.2073    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812   -0.2634    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.1685   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    2.7022   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    2.0018   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -0.6056   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -0.6091    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   -1.5746   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    1.2222    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -0.2124    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    0.3773   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582   -1.2945   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637796

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.18
11 -0.29
12 0.14
13 0.15
14 0.15
15 0.15
18 0.15
19 0.15
2 -0.36
3 0.08
4 0.08
5 0.03
6 -0.15
7 -0.15
8 -0.15
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
5 1 2 3 4 9 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009BB6400000002

>  <PUBCHEM_MMFF94_ENERGY>
28.3232

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18407757032108339529
10219947 1 18413673508715105271
11062470 55 17847062190242257619
11471102 20 18409726274808773181
12032990 46 18410015394621665743
12346645 6 18273498974397241014
14144814 61 18413673500299159649
14251717 144 18411697695036702391
14252887 29 18272660025508427515
14325111 11 18410855481940608397
14993402 34 18273498987413901231
15501101 241 18335420188055838117
16945 1 18410846690095184732
17844478 74 17967531259829256053
193761 8 17689716784723193510
200 152 18202273724501022119
20201158 50 18334014986420422819
20645477 70 18410852127766861991
20871998 22 18199191685259139294
21501925 9 18410004416679826658
23402539 116 18272359867444812199
23402655 69 18340761577500668197
23463225 33 18410293588211531822
2748010 2 18194956353662970668
449060 62 18341334474107775232
528886 8 18412258467030111618
53655031 270 18342177743575601753
53812653 166 18271519918087036432
8809292 202 18114187466537600723

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.73
1.4
0.61
6.06
0.23
0
-1.03
-0.44
-0.68
0.02
0.06
0
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
505.052

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
