62900
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
    1.3594   -1.0724   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -0.6781    0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -0.4604    0.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4523    1.0004    0.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9114   -0.7301   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    0.8659    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.0333   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.8779   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.3536    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.5407    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    0.1244    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028   -0.9492    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.4578    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -1.8129   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.4126   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    0.6612    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    1.7350    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    1.0534   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.2446   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    2.0374   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    2.8697   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    1.4512   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -0.3304    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.6269    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -0.0791    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    1.2093    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -0.2547    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  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  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
62900

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
5 1 3 4 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F5B400000012

>  <PUBCHEM_MMFF94_ENERGY>
11.0119

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411698794199956127
11062470 55 13758354470698190803
12119455 92 13182735901467865960
12251169 10 18410018758261560051
12932764 1 16660632008017064483
15775835 57 17632299020800894793
16945 1 18131057225997103478
17844478 74 18187641384180941157
18511873 20 17418372497528812498
20281407 28 16732979834459437755
20339313 130 18334866025478838852
207724 885 18411696608130219659
20871998 22 18269843008267614166
21501502 16 17971762330612112499
230 275 15769511879894443611
23380061 451 17313099726878808987
2748010 2 17840295623933848286
29004967 10 18260539030887935906
5084963 1 18268695281400017015

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.52
1.32
1.05
3.53
0.54
0.09
-0.96
-1.87
-0.58
0.27
0.31
0.14
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
419.743

>  <PUBCHEM_SHAPE_VOLUME>
131.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
