528108
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.2235   -0.9598   -0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    1.5771    0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.1058    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    0.0285   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    0.1712   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.0686    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.4188    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    1.4152   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -0.7981   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    0.4480    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -2.0390    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    0.6130    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -0.1313   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -0.8447   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.8930   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    1.0683    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.0247    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    1.0154    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -1.5865    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -1.4193    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -2.2711    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    2.3281   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -2.9271   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -2.1351    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -2.0394   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    0.1129    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    1.6725    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    0.2087   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  6 16  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
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528108

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.17
11 0.14
12 0.14
2 -0.62
22 0.15
4 0.14
5 0.17
8 0.16
9 0.17

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 6 7 hydrophobe
6 1 2 5 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>
00080EEC00000002

>  <PUBCHEM_MMFF94_ENERGY>
26.3566

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342458196138982316
12251169 10 18411978036068005568
12382932 28 18411982485374523410
12423570 1 7949119870973662711
12696612 119 18270676584258127376
12932764 1 18334577923504591100
15076042 46 18266173920759105864
15775835 57 18411704270552258138
16945 1 18408609140888100709
17804303 29 18194685865376334662
20361792 2 16298381340836569702
20528008 55 18343014493367585529
20645464 45 17988927751441407996
20653085 51 10303542752713791966
20715346 28 17774453774916896630
20871998 184 18201442523026563127
21501925 9 18267020755282091263
22445834 79 18042401340086402770
23388829 49 17839167863952686639
23402539 116 18271516525532273629
23463225 33 18261397719325512071
23552423 10 18044104681050135909
2748010 2 18270695241437507207
369184 2 18411974750112062404

>  <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.16
1.74
0.96
0.3
0.4
0.01
0.32
-1.56
-0.56
-0.18
0.48
-0.05
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.821

>  <PUBCHEM_SHAPE_VOLUME>
140

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
