10012829
  -OEChem-05072421343D

 29 30  0     1  0  0  0  0  0999 V2000
    3.1359    0.3199    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -1.9259    0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -0.6716   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.3605   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -0.1421   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -0.4188    0.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9999    1.3954   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.2941    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    1.1681   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -0.9884   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -1.2400   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    0.8788    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -1.0898    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    2.7809   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.4292   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -1.2932   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -1.2413    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    2.0118   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -2.2570   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    0.8506    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    1.7509    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    1.0315    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943   -1.3426   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -1.2992    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    2.9663    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    2.9332   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    3.5304   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -1.5241   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197    0.0790   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10012829

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 -0.15
13 0.56
14 0.14
18 0.15
19 0.15
2 -0.36
28 0.36
29 0.36
3 -0.99
4 0.14
5 -0.14
6 0.27
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 8 10 13 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0098C89D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.3775

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411699872173625830
10980938 120 18411140259562683308
11471102 20 18408598188563064957
11471102 22 18334022708845240273
12032990 46 18337390427183442198
12251169 10 18413390951501704967
12346645 6 18337953514227586012
12644460 14 18114461270855818376
12696612 119 18412831269717676701
13140716 1 18120927571583940232
13380535 21 18044944720860778588
13581323 91 16917064464901623431
14144814 61 18341895177761554787
14251717 144 18409165532521510287
14252887 29 18343023250975031938
15375462 478 18131913745861128457
15442244 35 18340771451050089769
15501101 241 18187365441027136389
16945 1 18337380621667279196
17357990 137 17702688621202753937
17844478 74 17894910698272824845
193761 8 17832700549886290414
200 152 18201425996640929823
20281407 28 17530969059808521299
20559304 39 18271812345145955609
20645477 70 18334568084077647823
20671657 1 18267590284977912044
20871998 22 18269559334262373334
21061003 4 18334290924983594892
21501502 16 18120933068773158143
21501925 9 18411416215701519483
22445834 79 18413389839062847355
2255824 54 18337957908121444172
23463225 33 18411700967400627949
2748010 2 18123172529551665812
7364860 26 18341332305175820516
77492 1 17917710244849159853

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.15
2.04
0.84
4.68
1.11
-0.06
-1.6
-1.43
-1.58
0.01
0.45
0.07
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.105

> <PUBCHEM_SHAPE_VOLUME>
153.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$