5816
 OpenBabel05082101303D

 26 26  0  0  1  0  0  0  0  0999 V2000
    1.7927   -2.3448   -0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    2.2594   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    0.4653    0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.0369    0.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -1.2323    0.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2250   -0.7807    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.1103   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    0.5425   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -1.6811    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    0.9651   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -1.2586    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.0645    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.0742    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -1.5823    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    0.1807   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.5206   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    1.2879   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -2.7138    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    0.7381    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -1.9703    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -2.6354   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    2.4400   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    1.7172    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    2.9252    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    2.3756   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -0.2905    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5816

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
12
2
6
9
11
13
7
4
8
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 -0.15
12 0.08
13 0.27
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.15
21 0.4
25 0.45
26 0.45
3 -0.53
4 -0.9
5 0.42
6 -0.14
7 0.27
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
000016B80000000C

>  <PUBCHEM_MMFF94_ENERGY>
36.0867

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409728426471532196
11132069 177 18337387265828978072
12382932 28 18335423525197675073
12524768 44 18408889511995048975
13380535 21 18339936973042812178
13380535 76 18410006675985819418
13897977 150 18411416249845070961
14648413 74 18267867181593045754
15219456 202 18412269458057247794
15775835 57 18271527610452480648
16945 1 18408888433905341263
17846911 113 18337100267403018505
19973954 147 18339643309070150224
20201158 50 18341614780716328786
20588541 1 18410857702264750705
20871998 184 18123193660464045419
21501502 16 18412819200828095282
21524375 3 18341043138170846842
2748010 2 18189618241837213853
449060 62 18341898506139747625
6333449 129 18338514256620421571
7364860 26 18341896243166918158

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.94
5.13
2.31
0.71
1.05
0.03
-0.01
2.3
0.38
0.74
-0.25
0.11
-0.06
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
503.022

>  <PUBCHEM_SHAPE_VOLUME>
142.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
