169211
 OpenBabel05082101313D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -3.9905    0.2733   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459    0.6894   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -0.8341   -0.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5787    0.2559    0.9566 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6651   -0.8311    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -1.6454   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -0.3436    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    1.3334   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    1.5632    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -1.2653   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.1045    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.6998   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -1.0799   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    0.9915    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -0.5202    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -1.7714    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -2.7164   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -1.4615   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.4312   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.8045   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    2.3427   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552    1.6543   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    2.5750    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    1.2050    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -1.7570   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    0.8673    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -0.7410    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    1.6109   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  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
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
169211

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 -0.29
11 0.2
12 0.45
25 0.15
28 0.06
4 0.12
6 0.14
7 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000294FB00000003

>  <PUBCHEM_MMFF94_ENERGY>
36.8256

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411136892266112290
12138202 97 17272862154173425404
12326174 3 18262243218166416154
12423570 1 16754423352096008810
12725867 57 17386287580183697374
12932764 1 17531541909967385403
13024252 1 11823156926213921112
13380536 243 18340497676907731566
13571099 52 17969224597719406016
14128692 85 17200533817912904646
14181834 199 18271254819878576422
14993402 34 18342465798721901702
15775835 57 18342174509539197669
16945 1 18200329714237943682
20653085 51 18050023369670684100
21040471 1 17917711348397571290
21130352 189 18041278759877861468
21524375 3 17756444994335784300
230 275 17895203202894590209
23419403 2 17336711576003388794
23559900 14 17345204483881059832
2748010 2 17986407774112671926
4369600 1 16917078766889472864
5084963 1 17916870106048599251
8030462 33 17275111596070988659

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.22
1.56
1.24
4.47
0.09
-0.02
-1.51
0.03
-0.86
-0.41
-0.28
0.03
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
503.904

>  <PUBCHEM_SHAPE_VOLUME>
139.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
