90787
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.3245    1.5747    0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    1.0520    0.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    0.0134    0.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2890   -0.9624    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.7497    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    0.9946   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.2455    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430    0.1568    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.1004    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.7334   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    0.5888    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -1.5737   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.6423    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -1.3806   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845   -1.4249    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    0.5670   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    1.3040   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.9327   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808    0.9033    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -0.4424    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    0.6712   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -2.1521    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -0.9743    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    0.1303   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -0.5239   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.5659   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    2.5298    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  2  3  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90787

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.34
2 -0.51
27 0.4
4 0.06
7 0.33
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 anion
1 10 hydrophobe
1 2 acceptor
1 6 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000162A300000033

>  <PUBCHEM_MMFF94_ENERGY>
22.9276

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17531245097583196275
11062470 55 11386373646877839231
12897270 3 18187361021722092279
12932764 1 18113609080392427019
14325111 11 18340767134803181587
161256 15 18407755937097615028
20201158 50 18412266103492857551
20645477 70 18272086098003719887
21293036 1 18409737244387505198
3248919 1 16917076568172314831
5084963 1 17967251966321261703

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.94
5.86
1.32
0.82
2.39
0.31
0.14
-0.67
0.42
-0.58
-0.06
-0.19
0.08
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.097

>  <PUBCHEM_SHAPE_VOLUME>
125.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
