14818318
 OpenBabel05082101323D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -0.5452   -1.8350   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.9375    0.8376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9263    0.1825    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    0.8457   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.7040   -0.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7962    0.0720    2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -0.9168   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.0970    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -0.4147    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.0108   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    1.4222    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    1.5251   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.4346   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -0.4523    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    0.8585   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    1.9544    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -0.2776    2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    0.6393    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -1.1838    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -2.0478    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    0.2409    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -1.4158    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    0.6344   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    2.0727   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    0.9942    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    1.2510   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    2.5040    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    0.9789   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    2.5461   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    1.5958   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -2.5179   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -1.1475   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -1.2282   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -0.5337    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -1.2995   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    0.8662   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    1.6847    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  1  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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  6  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14818318

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
5 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 4 11 12 hydrophobe
5 3 9 10 14 15 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00E21C0E00000002

>  <PUBCHEM_MMFF94_ENERGY>
65.5691

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18341336659955809678
10948715 1 18336263565035100640
12326174 3 18335135363062522410
12423570 1 14141354077857202018
12932764 1 17603869958043110105
13024252 1 14571533806163125396
13380536 243 18341894039421232934
13571099 52 18040999604373660904
14142880 1 15005308717962949573
14181834 199 18343584019142686902
144361 1 18410015394605685533
14817 1 8097130053468881260
15219456 202 18408890624634002825
15775835 57 18202281450477352373
16945 1 17604160288815130305
21524375 3 17754464769678443740
22344851 262 18265615557973383052
23419403 2 16759395360408385962
23559900 14 17313400998299011062
2748010 2 18409446942910207445
5084963 1 18262535743951249097
528886 8 18059858419296946560
5337951 7 17603599494898387920
63268167 104 17275380984830354195
7364860 26 17895184468104586866
8030462 33 16950283984047232971

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.05
1.65
1.53
2.49
0.38
-0.01
0.5
0.06
-0.51
0.23
-0.65
-0.45
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
656.498

>  <PUBCHEM_SHAPE_VOLUME>
174.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
