NMPC 314-3,5,7-Cycloheptatriene-1,3-dimethanol (561621)
  -OEChem-10152314323D

 23 23  0     0  0  0  0  0  0999 V2000
    3.0098    1.2064   -0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.4972    0.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    0.5155   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -0.1523    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    0.3591   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    0.7188    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    1.6332   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -1.4425    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.8273   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -2.3888    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -2.1194   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    1.5848   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.1311   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    0.1748    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    1.5688    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    1.4620    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    2.1381   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -1.8613    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.8642    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -3.4215    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -2.9444   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    1.7813   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    2.0486    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
561621

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.15
11 -0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.4
23 0.4
3 0.28
4 -0.28
5 -0.28
6 0.42
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
7 3 4 5 8 9 10 11 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>
000891D500000001

> <PUBCHEM_MMFF94_ENERGY>
20.0307

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17401484248076493703
12716758 59 18342183280004568150
13839132 238 18341902874321850564
16945 1 18266452294611394034
18185500 45 17902507426041605327
193761 8 18337951177892250135
21040471 1 18410005507701876358
23552423 10 18051404068343290525
241688 4 16393801039813345411
2748010 2 18336546010574083143
5084963 1 17698707117746994617

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.17
2.71
0.78
1.54
0.42
0.01
-1.7
0.04
-0.97
-0.33
0.08
-0.16
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.048

> <PUBCHEM_SHAPE_VOLUME>
123.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
