NMPC 1633-α-Naginatene (84825)
  -OEChem-12162312533D

 25 25  0     0  0  0  0  0  0999 V2000
   -0.8704    1.3307    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -0.5449    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.0037    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.6081   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -0.8899    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -0.1002   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    0.4453   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -2.0464   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    1.6042   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -0.5080   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    1.3208    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.1502    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.4587    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -1.9065   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    0.3737   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -2.2384   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -2.6134   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -2.4321    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    2.6483   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -0.4147   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -1.5474   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.1244   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    2.0034   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661    1.6553    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.4488    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84825

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
27
20
28
24
1
29
26
2
8
5
7
13
17
25
12
23
10
11
9
6
18
21
16
4
22
14
19
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.14
11 0.14
14 0.15
15 0.15
19 0.15
2 0.32
3 -0.04
4 -0.18
5 -0.29
6 -0.28
7 -0.15
8 0.18
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 6 10 11 hydrophobe
5 1 3 4 7 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>
00014B5900000003

> <PUBCHEM_MMFF94_ENERGY>
7.1762

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18411133619479907803
12897270 3 18412260644747296610
12932764 1 18334579031632572802
13024252 1 16660653959621229715
14390081 3 18260824882404887096
15775835 57 17968098556057420260
16945 1 18338792325651032969
19973954 147 18411138056397616664
20201158 50 17988926630666180846
20361792 2 15052010156662025144
20653085 51 18334868185926484024
20711985 344 16485571992658242130
20871999 31 18337099172819471479
22802520 49 18343870995782670638
23552423 10 18261387888124097137
23557571 272 18269831072447691848
2748010 2 18122047965347938481
3248919 1 17704352156462276866
369184 2 12324242762971260089
528716 315 18335423490785383927
57812782 119 18272649052362436262
8030462 33 17967248698057053338
93112 12 18412265012945314742

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.34
1.7
0.93
3.25
0.04
-0.01
0.11
1.7
-0.98
0.04
0.31
0.07
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.891

> <PUBCHEM_SHAPE_VOLUME>
132.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
