5371802
 OpenBabel05082101313D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -4.2923   -0.6525   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.0444    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -0.1707   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    1.1926   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -1.2116    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    1.0851   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -1.3191    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    0.1597    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -0.2828   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    0.7094    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    0.4453    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    2.1763   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -2.1133    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    2.0040   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -2.3065    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -0.7197   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    1.0319   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365    0.2567    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -1.2654   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    1.7068    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    1.3023    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5371802

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.14
11 0.5
12 0.15
13 0.15
14 0.15
15 0.15
19 0.15
2 -0.14
20 0.15
21 0.06
3 0.03
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051F79A00000002

>  <PUBCHEM_MMFF94_ENERGY>
27.9435

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18186805776871376292
11062470 55 18410293601096498680
11471102 20 18408882927878515732
12032990 46 18339084787412718446
12932764 1 14261062122104443669
13380535 76 18408887351500145467
14144814 61 18340769260711681913
14251717 144 18409446981612333703
14252887 29 18131080311393760342
14325111 11 18411138026395902217
14993402 34 18272370871177294318
16945 1 18409157806059720772
200 152 18272080609393763317
20201158 50 18260270732907968795
20279233 1 17458350727909796683
20645477 70 18265890268545732359
20871998 22 17981889644790637942
23402539 116 16487251054399112801
23402655 69 18411975828687073565
366044 4 18410856581710984906
4990 188 18060431192056741622
528886 8 18411133649787304506
581208 293 18408321090147492182

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.11
1.26
0.62
4.06
0.08
0.01
-0.15
0.11
-0.38
0
-0.01
-0.01
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
454.027

>  <PUBCHEM_SHAPE_VOLUME>
126.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
