12327
 OpenBabel05082101303D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -2.9081   -0.0330   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    1.8454    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -0.8136    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.6591   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -1.1818    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -1.3558   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -0.3862    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.0779   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    1.1308    1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5063    0.3050   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    1.5851    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732    1.7155   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    1.1738   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -0.5366   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -1.8674   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    0.2411    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.9548    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -2.7222    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -1.4997   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.2476    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -1.0589   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -1.5914    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -2.0448   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.7197    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -0.6258    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.7792    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    0.3197   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    1.6065    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    1.4858    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    0.1326    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172   -0.4144   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    2.6792   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    1.2202   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568    1.9032   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3996    2.4612   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    1.8585   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053   -0.6807   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202    0.1469   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -2.5666   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -1.7432    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -2.3102   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  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  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12327

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
31
47
7
27
46
12
51
21
3
35
20
15
9
30
49
41
8
28
5
38
33
26
32
39
44
4
48
24
45
17
43
50
10
2
23
36
22
6
18
19
11
34
29
42
25
40
16
14
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
13 0.66
14 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 2 acceptor

>  <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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000030270000001F

>  <PUBCHEM_MMFF94_ENERGY>
4.6104

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 16843303847812153559
10759866 29 18200870686865324086
11089746 13 17967812726785802594
11543360 7 18341048527938312154
11759241 127 18335983069405528708
12670546 177 18342737390751783462
12892183 10 9150297957238937151
13675066 3 13334742310477038082
14123255 352 18040724705746072700
14251710 61 11312054323462634464
14251732 14 17703790366118493838
14251732 17 11098121258918697135
14251757 5 18058161915737215062
14251758 9 14273730729961715458
14251764 18 8718821011566145823
14251764 30 14979955912519149596
14251764 38 18041568065044696556
14420673 8 9511199459734576252
15501527 24 18411694417596704718
17780758 139 10881396569634091740
17834072 32 18187657937760626244
1813 80 13758071917921877842
20300324 65 18413107251362481457
20871999 31 18272643533382409695
212916 134 14562527379812431144
21403212 168 9078856064480908279
23402539 116 18336824204348695274
23402655 69 18270118998539276912
23557571 272 18130794468387901926
238078 22 17917990590170571203
2838139 119 18186803574212854868
328317 168 18040434386835399084
4325135 7 18411139147113373815
5207 217 17967529120835516983
58999712 33 11746933170532553227
59345606 45 18272650134193294714
67856867 119 18337100160762241234
8217 86 18129095796196226383
88748 71 12965754970388191612

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
12.13
2.07
1.24
12.3
0.19
0.32
2.38
-5.6
-0.54
-0.11
-0.77
0.01
-1.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
541.625

>  <PUBCHEM_SHAPE_VOLUME>
189.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
