62375
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.9267   -1.3740    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    0.9720   -0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -0.1095    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -0.0611    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -0.5098    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792    0.4307   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.4653    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    0.4753   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    0.0272   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -1.6227   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    2.2373    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    0.0146    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8963    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    0.7555   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188   -0.8150    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521    0.8508   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    0.0599   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -0.7872   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -2.4823   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -1.9129   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    2.5660   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    2.2719    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    2.9708    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62375

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.28
11 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.56
3 0.7
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0000F3A700000004

>  <PUBCHEM_MMFF94_ENERGY>
43.2897

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.26

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17549260333453110333
12138202 97 17988354867191811893
12423570 1 8980580048178339588
12716758 59 18129949957573981826
12932764 1 18272378576712659122
13380537 58 18201155447185384964
16945 1 18412827953965903424
18185500 45 17967251996433551056
19837323 101 18056774143168250537
21040471 1 18196936560998153609
21930827 45 17917716742881614017
228727 97 18043831976227844981
23402539 116 18058432236899609141
29004967 10 15554461703347586946
369184 2 18273213092863062874
5084963 1 17274820298277263910
63268167 104 17167859777157369612
8030462 33 18114184163522795566

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.56
1.61
1.25
1.06
0.47
-0.1
-0.26
-0.14
-1.55
-0.12
0.39
-0.18
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.444

>  <PUBCHEM_SHAPE_VOLUME>
124.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
