6428929
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
    2.7174    1.6776    0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -1.0665   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    1.0249   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.7615    0.2913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7626    0.4708   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -0.6504    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -0.8267   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    1.2702    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -1.3386   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    0.7581    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -1.5345    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.5463    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.6180   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    2.1061   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    0.9156    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.4519   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    2.2863    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -2.3542   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    1.3748    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -1.0824    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -2.5160    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -1.6615    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    1.6064   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -0.9450    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  1  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428929

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
3
23
13
15
7
24
19
9
17
20
22
11
25
14
21
4
10
12
2
5
18
8
6
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 0.06
12 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
23 0.4
24 0.15
3 0.14
4 0.34
5 -0.14
6 0.45
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
6 5 7 8 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0062190100000003

>  <PUBCHEM_MMFF94_ENERGY>
23.3519

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16988283178928229913
12202030 40 16153715310029911121
12251169 10 18341891861746050555
12346645 44 18198621232214239920
12932764 1 18187085018422914557
14144814 61 18343586248051338953
14325111 11 18343588447211906965
15076042 46 18130230367504480065
15375462 189 18187927206065553698
15775835 57 18272378606534882633
16945 1 18268708299303355797
20279233 1 17240754120971411795
20361792 2 17603581911238955142
20645477 70 18408877443390246087
20711985 344 15359083864147980956
22445834 79 18335983086427356427
23552423 10 18261394502563715093
3248919 1 18060409205734115581
369184 2 18272368694024604893
7364860 26 18201442518889812044
81228 2 16661189348479973661

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.12
1.69
1.01
0.34
0
-0.09
-0.74
-0.78
-0.54
-0.14
-0.24
-0.24
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.31

>  <PUBCHEM_SHAPE_VOLUME>
136.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
