12613
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.2305   -0.6194    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    1.6148    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954    0.0925    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -0.0868    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -0.3470    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457   -0.4613   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    0.1691    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    1.1794   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -1.2058   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -1.5938   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.7483   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.5100    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    0.4167    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -0.8526    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    0.8382    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -0.6058    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.4292   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    0.2646   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    1.0690    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.5711    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364    1.4389   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    0.8589   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    2.0928   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289   -1.5369   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -1.0686   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -2.0089    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -1.3725   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -2.0266   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -2.3598    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653    1.0009   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    1.6610   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    0.4205   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12613

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
6
71
7
74
30
31
61
75
33
78
55
54
79
25
68
9
70
19
42
47
37
43
35
11
80
8
13
10
22
69
34
52
27
14
77
4
41
38
62
39
66
32
18
36
50
58
17
28
64
53
59
63
65
57
20
26
44
72
2
40
45
21
73
29
12
5
56
51
15
60
76
46
23
48
3
24
16
49

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
6 0.28
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 8 9 hydrophobe
3 5 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000314500000006

>  <PUBCHEM_MMFF94_ENERGY>
12.6634

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 7781521416799760867
11543360 7 18261958543370257619
12032990 46 18343022185669765547
12616999 72 18411707603700340814
12932764 1 16917061161713024633
13705890 14 18272651246763884738
14144814 61 17704073975472417555
14251717 144 17917430874137951238
14252887 29 15985109600474053622
14325111 11 18343299275558668115
14993402 34 18272938236446766572
17041 50 18409163294727647453
177051 138 17632294609748240147
17834072 32 17241879883730088901
17834072 33 18337955708913455388
18186145 218 16009033856333366626
190213 19 18342174453445919650
1986462 14 18411417302533967239
20281475 54 18201726110942326354
20645477 70 18271811172704611382
20711983 171 17313659352601435101
21293036 1 18334297582320060224
22485316 2 18412823568920449106
23402539 116 18187639198612176182
23402655 69 18410855438848712165
3248919 1 15502091938577812681
449060 50 17488733609955773872
522135 26 18342460326627455386
57812782 119 16415477147055830793
58051976 100 18130785732878167767
581208 293 18273211993673409258

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.17
1.36
0.98
2.66
0.06
0.02
0.73
-1.71
-0.04
-0.31
-0.25
-0.08
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.875

>  <PUBCHEM_SHAPE_VOLUME>
149

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
