12304610
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -1.3874    1.8200    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.4145   -0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4878   -1.0890    0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4720   -1.9027   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.5755   -0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0669    0.5266   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    0.7569   -0.7843 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7858    0.0987    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881   -0.4466    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -0.4123    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    1.6386    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -1.1752    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -2.5649    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -2.3150   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -1.2748   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.0051   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.4649   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    1.0250   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -0.2518    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -0.0111    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -1.4313    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.1772    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -0.1300   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    0.0053    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -1.5026    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    2.0956   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    1.9570    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    2.0628    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    2.6300   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  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  8  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12304610

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.09
6 0.09
7 0.28
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00BBC0E200000002

>  <PUBCHEM_MMFF94_ENERGY>
33.517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335707203714388315
10857977 72 17821726178020800371
12423570 1 15974099906417726407
12524768 44 18192985148283678214
13024252 1 12540965257864869502
14128692 85 13984957275937089835
15557651 10 17561079254222405457
16945 1 18412538812493863294
20645464 45 18200014262075323130
20653085 51 15625668344009946416
21040471 1 18263075535504392006
21293036 1 10879995740011684979
2748010 2 18337095830870730228
369184 2 18130496535122639738
5084963 1 17894909624694485406
528862 383 16591409083456513013

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.6
1.69
1
0.52
0.16
-0.11
0.02
0.98
0.11
0.03
-0.18
0.11
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.168

>  <PUBCHEM_SHAPE_VOLUME>
132.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
