7764
  -OEChem-10171908083D

 15 14  0     0  0  0  0  0  0999 V2000
   -1.2205   -0.4546   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.3654   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    0.1338    0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    0.4243    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -0.4026    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.1574   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -0.9022   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -0.3215    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    1.0559    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    1.0576   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037    0.2392    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.0531   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -1.0548    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -1.5144   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -1.5360    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  3  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7764

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
4
9
2
3
8
5
7
16
12
15
11
14
17
6
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
2 -0.57
3 -0.56
4 0.28
6 0.66
7 0.26
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001E5400000001

> <PUBCHEM_MMFF94_ENERGY>
3.2975

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131072631907709175
10857977 72 18411409618336321472
11062470 55 17458345234177113406
12932764 1 15769482136998070383
14325111 11 18410856529575076963
21293036 1 18408604777006045102
23552423 10 17972884661332612322
29004967 10 18408327665758318219
5460574 1 9223227451218239015

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
5.58
0.97
0.58
0.85
0.14
0
-0.53
-0.04
-0.02
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.633

> <PUBCHEM_SHAPE_VOLUME>
91.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$