7335
 OpenBabel05082101303D

 32 32  0  0  1  0  0  0  0  0999 V2000
    0.8876    0.8856    0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    0.7739    0.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.3926    0.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9172   -0.3354    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027   -0.4135    1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8544   -1.6499   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -1.4014   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -1.9649   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    0.8595   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.7532   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    1.9710    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    0.9773   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    0.9982    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    1.4453   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879   -0.4900    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -1.1881    2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    0.5726    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -0.7017    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -1.5823   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -2.5149    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -2.6940   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -2.7785   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -1.7510    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -1.1209   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.6454    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    2.2803    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    2.8539   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    1.9031   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    0.2130   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    2.4911   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    0.8300   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    1.3666   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  1  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 22  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7335

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
21 0.15
28 0.15
29 0.15
3 0.14
5 0.42
6 0.14
7 -0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001CA70000001E

>  <PUBCHEM_MMFF94_ENERGY>
36.2376

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18268989782680317903
12423570 1 13462737742881991971
13024252 1 16299773438194422971
13299463 15 17986945439482734851
13380535 239 18411974801836604831
13839132 238 17895204285088938881
14181834 199 18199178504157482206
14614273 12 18199181974105896259
14817 1 13064880723339551463
15219456 202 18337678520535645707
15775835 57 18339929336780779440
16945 1 18197503041472824851
19837323 101 18343577473549295265
20511035 2 18339082583793886734
20525323 117 18335978782891049219
20653085 51 18335991899568177538
21130352 189 18046622300695332614
21296965 12 18187352242761505653
21501502 16 18410853244199629535
21524375 3 18334006164715975753
21947302 44 18337392625831845982
22802520 49 18042144110015253462
23402539 116 18043798999685542379
23419403 2 16750226648955847531
23559900 14 17917436450044516816
25 1 18053106125059184481
2748010 2 18340774758011546255
305870 269 18333723607418030146
3060560 45 17690822490121104869
430814 3 18337381643917208525
5084963 1 17896301683666781768
528886 8 18054785083588764299
535629 181 17609769060742168958

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.97
2.22
1.3
0.64
0.31
-0.03
-1.93
-0.01
-0.1
0.57
0.01
-0.14
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.936

>  <PUBCHEM_SHAPE_VOLUME>
160.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
