NMPC 934-Cycloprop(e)azulene (15549266)
  -OEChem-12012313053D

 19 21  0     0  0  0  0  0  0999 V2000
   -0.5837    1.1593    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    2.0538   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.6343   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    0.6342    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -0.5650   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    1.2784    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -1.8857    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -1.7717    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -1.0011   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069    0.2877   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    2.5718   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    2.5721    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -0.6955   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    2.3383    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -2.8965    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -1.9435   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -2.6938    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    0.4042   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15549266

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.04
10 -0.15
11 -0.15
12 0.1
13 0.1
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.12
3 -0.04
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 4 5 7 10 11 rings
7 1 3 4 5 6 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>
00ED435200000001

> <PUBCHEM_MMFF94_ENERGY>
81.2969

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.177

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410012143299670645
12423570 1 11881555299784034826
12524768 44 18269280221253775295
12897270 3 18410572924320987348
13380535 76 18194114127771781837
16945 1 18410575119154738054
18185500 45 17978229683771064039
193761 8 15312098133115928998
19973954 147 18410858763163747268
20871998 184 18200598110854634959
21040471 1 18338798909978387296
22802520 49 18199772326240888222
2334 1 18338517434848617900
23552423 10 18260831548352269102
23559900 14 18055361233000657718
241688 4 18123184873034518875
2748010 2 18266462001137022509
5084963 1 18201998798373582576
528886 8 18194396693385524584
66348 1 18410009918543495135

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
3.5
2.14
0.62
1
0.11
0
-0.27
0
-0.8
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.91

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
