7567181
 OpenBabel05082101313D

 38 39  0  0  1  0  0  0  0  0999 V2000
   -3.5905    1.3697   -1.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -0.7001    0.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807   -0.8298   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -1.4178   -0.2181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6934    0.8019    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -0.0496    0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3925    1.5639    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    1.4180    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -1.3792    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -0.5500   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    1.4726    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -1.8452    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    0.7978   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -0.1317   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -1.3504   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    0.8299   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -0.4698   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -1.8991   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -2.3423   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.5357    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    2.6298    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    1.1980    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    1.9856   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    1.9004    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -2.4643    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -1.0339    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -1.1845    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -1.0354   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -0.3899   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    2.5418    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -1.0100    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -2.2462    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -2.6425    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -2.2653   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -1.3607   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -1.3920   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    0.7425   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    1.7148    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  1  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7567181

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 -0.14
13 0.49
14 -0.28
15 0.14
16 -0.3
2 0.14
30 0.15
37 0.15
38 0.15
5 -0.28
6 0.14
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 5 6 7 8 rings
6 2 4 5 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0073774D00000005

>  <PUBCHEM_MMFF94_ENERGY>
44.0667

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.268

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18342470235095902014
12138202 97 18407757027897995503
12186901 62 18187086152647663143
12423570 1 14089881832625143331
12491281 212 16805324392225957206
12808571 1 16008749086942608088
12824470 246 15338823301069819533
13024252 1 17677061225588685715
13296908 3 18201446878302593142
13299463 15 18271249425246476616
13897977 13 8141787375255849230
14817 1 12927185875536649539
14943859 89 17748825194023879157
15219456 202 18199180866009621856
15309172 13 11818992993716556160
15534591 1 16877944918910908133
15775835 57 17749101158478382412
15906896 17 16699235701953732857
16945 1 18340763745710053321
17834072 14 18130775755832285994
17844478 74 18263367065226493411
18186145 218 18261398806289679172
18534176 82 18407761451751110167
19765921 60 18041274370495086259
19868273 293 18113618958674581756
200 152 16630525120537854036
20361792 2 13973955515260383728
20645476 183 17894907421313153923
20653085 51 17749116586116915228
20671657 53 17131827660097388088
20871999 31 18261111919448616261
22802520 49 18341608265155975777
23402539 116 18040990752978716660
23526113 38 18342733001300514090
23557571 272 18115316690796369252
23559900 14 18412540986712393434
25 1 18337104549727914589
2748010 2 18198327649408048521
90316 7 12751251276267455890

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.85
1.92
1.5
3.61
0.06
0.22
-0.08
-2.91
-0.59
0.24
-0.45
-0.19
1.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
669.896

>  <PUBCHEM_SHAPE_VOLUME>
184.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
