11419
 OpenBabel05082101303D

 20 20  0  0  1  0  0  0  0  0999 V2000
    2.0313   -0.9159    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    0.9601    0.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9137    1.0590    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849    0.2385   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -1.2236   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.3740   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -0.4949    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    1.7509   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    1.3665    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    2.1068    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.6967    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    0.6508   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.3046    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -1.7909   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -1.6536    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.0989   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -2.4173   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    1.3819   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    2.8102   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    1.6768   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11419

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
6 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00002C9B00000002

>  <PUBCHEM_MMFF94_ENERGY>
5.6877

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15039919183531019252
137420 1 14186511831884545906
16714656 1 18196096538578331014
18185500 45 18196931286699082275
21040471 1 17981605180278695169
23552423 10 18191303990509569798
241688 4 17547870559166318011
24536 1 17753590632185130507
29004967 10 17749112153705358592

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.08
1.8
0.9
0.35
0.03
-0.07
0.11
-0.05
-0.34
-0.1
-0.14
-0.17
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
309.063

>  <PUBCHEM_SHAPE_VOLUME>
95.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
