86751
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -2.2644   -1.2379   -0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    0.3740    0.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1700    1.4460   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.9475   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.3206    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -0.1906    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -0.8208   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    0.9762    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228   -0.7806    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.9058   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.9403   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    0.0007    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    1.8881   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    2.2613    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    1.8117   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    0.2394   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -0.5337    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    1.0548    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -0.4842   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -1.2556   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    1.8577    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328    1.2861   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    0.2664    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -1.5941    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -0.0220    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -1.2167    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    1.7764    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    1.2289   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    0.5295   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -1.6366    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -2.2573    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -2.8086   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -1.9375   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  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>
86751

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
13
14
37
46
28
5
29
15
20
22
23
38
12
4
33
7
25
31
47
34
9
36
39
18
40
26
44
8
19
6
32
43
10
27
16
17
35
2
21
42
48
30
45
11
41
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
33 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 8 hydrophobe
3 6 9 10 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000152DF0000000D

>  <PUBCHEM_MMFF94_ENERGY>
16.4859

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18334011670721455677
12500047 106 18201145620411117881
12932764 1 18130515213877589221
13296908 3 18334017180969154987
14144814 61 17632582651466059473
14252887 29 18261119603081747112
14577589 140 18409166589183399759
15775835 57 17775570878709604794
19107657 162 18186806906363392363
20201158 50 18334292076256369882
20279233 1 18334573551037914633
20281407 28 18335425638453492236
20645477 70 18271238326956304894
20711983 138 18262241006136692417
20711985 344 17678732324333563924
20711985 365 18195808470679426764
20715346 28 18408606967592392193
20871998 22 18260553311781029484
22169311 21 18412256242263302489
3248919 1 17967812786055475725
581208 293 18340762728245805100
81228 2 18041838381353733828

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.47
1.65
1.03
0.18
0.38
0.15
1.29
0.91
-0.98
-0.13
0.36
0.11
0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.764

>  <PUBCHEM_SHAPE_VOLUME>
143.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
