11735763
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    2.1278   -0.6055   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -1.2330    1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -0.8618   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -0.1113   -0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1295    1.4059   -0.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0029   -0.4358    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.7362    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    1.0773    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -2.3955   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717   -0.5961   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    2.2660   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.7206    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.4944   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    0.9686    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.2625   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.7311   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -0.8514    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -0.8596    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.8221    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    1.4028    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    1.2973    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    1.5094    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -2.7246   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -2.7551    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -2.9231   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.8551   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -1.1996   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    0.4416   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    2.2231   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    3.3178   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    1.9698   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -1.0715    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -0.9189   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    1.0934    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    1.5477   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.3953    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  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 12  1  0  0  0  0
  4 15  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  1  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11735763

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
24
8
16
37
20
40
33
30
36
42
11
41
28
19
38
34
27
14
26
2
43
23
39
22
21
29
25
31
17
12
6
4
32
15
9
1
35
5
18
7
10
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
13 0.28
2 -0.57
4 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00B312D300000008

>  <PUBCHEM_MMFF94_ENERGY>
35.9114

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18340485664253450024
12423570 1 11367674218306640991
12491281 212 17774459221072539112
12932764 1 18263368001840528638
13024252 1 15936416619472038491
13839132 238 17129605456734333369
14614273 12 18338227168168824134
14817 1 17772783561167935653
15490181 7 17837218069075230583
15775835 57 18263934250112555584
16945 1 18200328713214911200
20511035 2 17029663028177071924
20525323 117 18273495671809846854
21501502 16 17988645142962882158
21524375 3 17104517766811440260
22112679 90 17486513751961496611
2306618 200 18337660945698463800
23236772 104 18413392046412267715
23402539 116 18200865253393785534
23419403 2 17413829363207809489
241688 4 18263359364075682081
2748010 2 17902519190067363940
353137 74 18335410271002445862
369184 2 17894352155156276562
430814 3 16769022714328213777
54338 74 18413382146750072475
81228 2 18411705378400768566

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.3
2.19
1.34
4.85
0.28
0.01
-0.35
0.1
-0.81
-0.24
-0.79
0.41
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
544.663

>  <PUBCHEM_SHAPE_VOLUME>
165.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
