12833143
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0485    1.0751   -0.7449 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.4402   -0.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    1.0982    1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.0060    0.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -1.6672   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -0.4183   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -1.4548    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -0.2857    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -1.3594    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    1.8076   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    0.6387    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.9492   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -2.4958    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -2.3805    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -1.2458    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -2.1411   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -1.8133    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.9712    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010    2.8726   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    1.1269   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12833143

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
31
15
8
26
14
12
18
6
28
30
21
7
23
17
25
22
3
4
13
27
11
16
29
32
24
19
10
20
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.23
11 0.66
19 0.15
2 -0.43
20 0.06
3 -0.57
4 -0.57
5 0.18
6 -0.14
7 0.28
8 0.05
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
5 1 4 6 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00C3D1770000001F

>  <PUBCHEM_MMFF94_ENERGY>
30.8328

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18261674865112273451
12423570 1 9575446092644648271
12524768 44 18193561064806851799
12932764 1 18060139851160499550
15775835 57 18342742905463482648
16945 1 18337673138799250887
19973954 147 18339081475760655676
21501502 16 18337670789489108619
21922407 69 16298383522569153616
23388829 49 18195525024602475031
23552423 10 18113627758899118967
2748010 2 18410293575342519463
369184 2 15936126356918478245
5084963 1 18340499918838292750
528862 383 17463697845844331141
66348 1 18267302032458243236

>  <PUBCHEM_SHAPE_MULTIPOLES>
213.5
4.02
1.93
0.85
0.48
0
-0.06
0.08
-0.9
-0.42
0.06
0.2
-0.09
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
421.639

>  <PUBCHEM_SHAPE_VOLUME>
127.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
