6993580
 OpenBabel05082101313D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -0.1318   -1.1527    0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    1.4483    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -0.8329   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -0.0764   -0.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    1.4126   -1.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.2012    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -0.0194   -0.6554 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5705    1.1217   -0.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7531    0.3023   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    0.7805    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -0.6374   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -0.9977   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -0.6949    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -1.8550    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -0.2962   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    2.0105   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    0.3025   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -1.4516   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -1.6203   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815   -0.4513   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -1.9075   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    2.2574    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -0.6034    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -1.6385    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    0.1101    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721   -2.5824    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -1.2800    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -2.4131    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 10  1  0  0  0  0
  8 16  1  6  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6993580

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
36
34
2
20
28
26
6
31
40
9
17
5
13
14
8
49
23
50
44
32
10
7
38
3
35
24
37
33
16
11
25
42
52
22
43
15
12
18
39
30
4
41
48
51
46
47
45
29
21
27

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.66
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 0.34
8 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 5 acceptor
1 6 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
006AB6AC00000024

>  <PUBCHEM_MMFF94_ENERGY>
18.7255

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17918276454208018000
11543360 7 16443359666841207494
11769659 78 18334008363417289566
12032990 46 18260833695762129103
12932764 1 18343016713744170278
13296908 3 18411129225738958972
13705890 14 17676205758492801454
14144814 61 17561086946772466087
14252887 29 18187928438320143425
15375462 189 18412827975620445162
16945 1 18262232347398182332
17834074 16 18113340803665834715
17844478 74 18334579057507942941
18186145 218 18202847668563230460
18342897 55 11241969295675369081
19107657 162 17676491695908929771
20279233 1 18261944245513800127
20281407 28 18261395580806267047
20281475 54 18335989769633878239
20645477 70 18342727507800206663
231179 274 11455885863118651154
23402539 116 14923941241698858582
23557571 272 17458887289352484892
2748010 2 18337373972857724380
3248919 1 17385715902698487989
4047638 21 10952059956847024255
449060 23 17095527326845687187

>  <PUBCHEM_SHAPE_MULTIPOLES>
252.9
6.61
1.61
1.16
1.92
0.13
0.27
2.74
0.7
-0.7
0.26
0.35
-0.11
0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
487.747

>  <PUBCHEM_SHAPE_VOLUME>
153.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
