972
  -OEChem-04242408323D

 19 18  0     1  0  0  0  0  0999 V2000
    0.0461    2.9534   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.0820    1.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.6861    0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    2.1112    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -1.2314   -1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.2330    0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -0.8224   -1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    0.6219   -0.2404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5203    0.7134    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -0.5824    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401    1.9429    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.4981   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -1.2075   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.4724   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    0.8208    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    1.5871   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    3.8201   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -1.4681    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -2.6821   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
972

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
61
27
54
25
62
8
49
47
2
55
13
40
60
46
31
32
5
53
29
39
20
18
42
33
38
22
57
41
59
35
9
7
19
56
30
34
63
15
17
44
11
12
28
51
45
37
52
48
26
4
58
6
10
24
23
36
14
43
21
16
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.51
11 0.66
12 0.66
13 0.72
17 0.5
18 0.5
19 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.57
6 -0.65
7 -0.57
8 0.12
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 anion
3 1 4 11 anion
3 3 5 12 anion
3 6 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000003CC00000001

> <PUBCHEM_MMFF94_ENERGY>
19.7288

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.272

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18051405468144147172
100427 49 18410009910048616517
12326174 3 18117536608719487705
12716758 59 17261586275836130714
14128692 85 17918000506864916366
15490181 8 17761496193671558141
161256 15 18409728465205489133
16945 1 18266169724375733965
20645477 70 18268705186159584919
20711985 344 17906435650522418529
20871998 184 17910951340303593735
228727 97 18045530563190497278
23419403 2 14864742375379931899
23552423 10 18268991067302677511
241688 4 18336830783980312121
2748010 2 18337658742232638861
53812653 217 17688056127028260590
7364860 26 18058733631739219201
81228 2 17907574731473143025

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
3.46
2.6
1.07
2.01
1.84
0.03
-2.15
0.15
-1.2
0.04
-0.17
-0.26
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.662

> <PUBCHEM_SHAPE_VOLUME>
131.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$