7664
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.8645   -1.1648    0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -0.2741   -1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.6972    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    1.1704    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    3.0378    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -0.1475   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -2.0211    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -0.6658    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.2002   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -1.4366    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    0.3969   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -1.0171    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    1.1268   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -0.2870    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    0.7850   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    1.0346    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.7782   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    1.8821    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    1.0534    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    3.3836    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    3.7952    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    2.9635    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -2.5129   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -2.7986    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -0.4882   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -2.2230    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.7087   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -1.8495    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    1.9611   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -0.5530    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154    1.3532   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  3  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7664

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
58
23
52
66
3
59
2
29
38
17
60
6
46
56
11
32
45
14
62
27
24
35
26
54
47
49
15
40
8
57
34
65
7
43
39
44
22
25
9
42
31
21
55
50
61
33
28
5
53
16
48
19
41
64
13
37
20
4
51
10
30
36
18
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
4 0.06
6 0.66
7 0.42
8 0.03
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
6 8 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001DF00000003A

>  <PUBCHEM_MMFF94_ENERGY>
42.2496

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341894056722635325
12162725 195 18408323263464442378
14144814 61 18333733507206682530
15256400 18 18195808466874907562
15442244 35 18192148196897724586
15775835 57 18410301271929383369
17802600 8 18411693296779129736
18186145 218 18113622274511004262
192875 21 18337096900132756092
20300324 65 18131346427762456439
20510252 161 18342745087285750841
20715895 44 17827344493967291965
21249577 28 18408608084405461848
23048698 100 17676485047151803850
2306618 200 18041272197611010013
23402539 116 18272923929752493799
23557571 272 17846502547213415047
4028521 119 18409724054352820805
537710 114 18408888455865506957

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.63
2.38
0.98
2.5
1.26
-0.13
0.61
-0.53
-1.64
0.6
0
0.15
-0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
599.092

>  <PUBCHEM_SHAPE_VOLUME>
174

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
