61007
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.3838    0.8833   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    0.1750    1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -1.5191   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -0.8770   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -0.4791   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -1.4926    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    0.3191   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    0.5111    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -0.8989    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    0.9129   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.3039   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    1.9546    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    0.2070    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -2.2174   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -2.0969    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -0.9931   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    0.0336   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -2.4305    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.8038   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -1.4257    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.8436   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    2.5832    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    2.2202    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    2.1521   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.1461    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598    0.8075    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -0.7747    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61007

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.08
12 0.06
13 0.28
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.14
4 -0.14
5 0.06
6 -0.15
7 -0.15
8 0.45
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 4 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000EE4F00000018

>  <PUBCHEM_MMFF94_ENERGY>
41.6126

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17676763245158054142
11127187 94 9583511002303555113
11132069 177 18411693288336901180
11471102 22 17603594023062515003
12251169 10 18114185245775439427
12346645 44 18410287025913077114
12491281 212 18412830200286559810
12696612 119 18041008336036606989
13296909 8 18342730858016952973
13839132 238 17489035855325671373
14144814 61 18410570690932764166
15209294 21 18412816989368155544
15309172 13 18040992955764247778
15775835 57 18272655623546504121
16945 1 18334018310540383294
17844478 74 16732977613797874038
18186145 218 17703519817680840100
19026448 4 17131836512346498430
200 152 18188482597093025999
201361 129 18411136892524542834
20279233 1 16225759697201834155
20281407 28 14779543482959873056
20871999 31 10735873950729500153
21061003 4 16080804503453216340
21256008 23 17894635859337188268
21293036 1 12895352218068113606
23402539 116 17773866662079063023
23557571 272 16773233010891998367
25 1 13901641696754149679
2748010 2 17825651267234133782
305870 269 18338517430585662891
528716 315 9511460039246570121
568465 68 17022915548486937569
63268167 104 18260255352640611743

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.25
1.57
1.07
3.13
0.07
0.12
1.81
1.96
-0.71
-0.04
-0.4
0.05
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.344

>  <PUBCHEM_SHAPE_VOLUME>
149.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
