6450832
 OpenBabel05082101313D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -0.9071    0.1590   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    0.0762    0.3142 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0417    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156    0.5119    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    0.1874    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.5113   -0.5251 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9795    0.5906   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -1.3934    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.5089   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    1.0393    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -0.8885   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -1.7743   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -0.2379   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -2.3322    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    1.5907    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.0451    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.8716    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    0.7744    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    1.5901   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.0798   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.9138   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    3.1173   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    2.5832   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    2.9817    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    1.3951    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    0.0442    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    1.7019    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -1.2468   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -2.8302   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    0.0164   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -1.3208   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    0.0031   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -2.1367    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -3.3474    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  6  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6450832

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
2
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 -0.29
12 -0.15
14 -0.3
2 0.42
28 0.15
29 0.15
33 0.15
34 0.15
6 0.28
7 0.14
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 3 9 10 hydrophobe
5 1 2 4 5 6 rings
6 2 3 7 8 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00626E9000000002

>  <PUBCHEM_MMFF94_ENERGY>
39.1678

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17906486262337958990
12138202 97 18042973266384238046
12326174 3 18340470188969213842
12423570 1 13750157903570864260
14128692 85 17275388672589770463
14614273 12 17328599825663486988
14817 1 15323714013838500538
15490181 8 18196656408834570377
15557651 10 17460056134457653224
15852999 172 18267572697075928098
15881359 60 17550665951326164106
16945 1 18201722876773819749
20082192 1 18045800132169788152
22112679 90 17841154346425142538
23552423 10 17917993892905430725
23559900 14 18265922253831298438
241688 4 18198630934286606576
2748010 2 17908160015572975556
5084963 1 18342468057521199837
528886 8 18044400260615056872
5337951 7 18198085696635798170
53812653 217 17404033521635794262
53812654 25 16966879745783627952
63268167 104 18200043845256364712
81228 2 16241228429819179899

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.53
2.12
1.52
2.18
0.22
0.09
-0.23
-1.25
-1.02
0.37
0.17
0.12
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
584.251

>  <PUBCHEM_SHAPE_VOLUME>
162.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
