14896046
  -OEChem-05052416093D

 17 17  0     0  0  0  0  0  0999 V2000
   -0.0812   -2.5010   -0.2127 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.2137   -0.7388 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -0.4939    1.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    0.2008    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -0.9598   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    1.4297    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    0.1780    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.8912   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    1.4980    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    0.3376   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    0.9881   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    2.3431    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -1.7862   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    2.4547    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    0.3911   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    1.0727   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    1.9837   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14896046

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.15
11 0.35
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.29
3 -0.57
4 0.09
5 0.18
6 -0.15
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 4 5 6 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
00E34BAE00000001

> <PUBCHEM_MMFF94_ENERGY>
29.3153

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341896350298104672
12897270 3 18411701006103014268
13024252 1 15213298664165384549
14325111 11 18410858741710217716
14993402 34 18333729130424031181
15310529 11 17095793369683110901
15775835 57 18041000622270321868
16945 1 18342447132751633697
20201158 50 17632589240325687118
20645464 45 17702926141367820744
20645476 183 18113335344630402735
20653085 51 18115040700392824524
20871998 184 18128261288097466111
21040471 1 18341885269182267267
22802520 49 18129110085499237150
23235685 24 18412261714167864109
23402539 116 18343860026467910564
23463225 33 18191298278530341226
23552423 10 18193835934123984375
23559900 14 18202848747718392524
2748010 2 17908125926543972263
5084963 1 17989208152686857073
53812653 8 18408603664646380201

> <PUBCHEM_SHAPE_MULTIPOLES>
224.25
4.67
1.92
0.85
3.16
1.02
-0.11
-1.16
1.1
-0.69
0.09
0.4
0.04
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.234

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$