11309884
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.0857    0.1025    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -0.1482   -0.9065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    1.0374    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    1.5876   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477   -0.3878   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231    0.7447   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -0.9274   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180   -0.1763    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    1.2470   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -1.0420   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    0.3511    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513   -1.0599    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -1.3287    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.6980   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494    1.0833    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    1.6186   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    2.6188   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -1.0544   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -0.3290   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0536    0.6820   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    0.1939    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -1.9715   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    2.3041   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -1.9641   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293   -0.5738   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118    0.1122   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794   -1.9235    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0464   -0.4931    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -1.4305   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -0.4439    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033   -1.8724    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -2.0099    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  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  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11309884

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.3
11 0.62
18 0.15
19 0.15
2 -0.73
22 0.15
23 0.15
26 0.37
3 0.14
4 0.14
5 -0.29
6 -0.29
7 -0.29
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 donor
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00AC933C0000001F

>  <PUBCHEM_MMFF94_ENERGY>
27.2918

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9871744706759268566
10354089 29 14405182880963879146
114248 4 13695588866912246605
12555020 224 18337101363585322583
12596602 18 14549011091714566030
12616999 72 15647046075331829656
12714333 28 13190341287689807262
13690532 89 18409168835678207165
14123255 352 9583509924034479686
1420 369 18411136926589044251
14251731 8 18187079534435499397
14251752 14 17458617857722164477
14252887 29 18341328976576166352
14366163 111 13551186706211851317
14455015 7 18187653530928657571
14576447 43 17821728295962007762
15885798 251 18342740723752361449
177051 138 18412544314404972180
17834072 32 9439109983769028318
17834072 8 18259978263564040821
193927 3 18336839640360858987
20374829 77 18335419058632153551
20388580 30 18114187457694582084
20605781 2 8862941671541093647
20645477 56 8790879692352235833
20645477 70 18261392299229778341
20671657 53 18186522115614322717
20724930 31 18343301453476306684
20767249 213 10879990259754675883
20767249 442 9511460026562004988
20871999 31 16950280681043601677
212847 35 9367349223827048110
21354914 88 18341895203636788621
22959321 54 8358266946772517855
23016692 55 18411149025532763268
23272321 79 10015575113144890063
23402655 69 12107783021450147697
23503953 91 15482661399188168222
23590187 130 18040713637483592757
23590187 135 18409162187031916186
23590187 198 18201157745921478687
23590187 49 9583516516645696657
2767999 5 10592044631265880171
2871803 45 18040433282696598722
2916195 48 8646481899907861103
3060560 45 15140966153998408354
328317 168 9007056855464303069
351380 3 18333730221588564099
4047638 21 8935004771653319972
42 15 17847064380538512981
4325135 7 18334016121130500772
465052 167 18409455807849436791
5374978 207 16343707650934430417
59345606 38 9439404627283909779
59682541 52 13190605114851751122
94968 8 18260547827329137288

>  <PUBCHEM_SHAPE_MULTIPOLES>
256.68
13.01
1.47
0.88
7.51
0.16
-0.07
-8
-0.54
-0.17
0.07
-0.85
-0.07
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.948

>  <PUBCHEM_SHAPE_VOLUME>
159.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
