3017432
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -0.4271    1.0335    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173   -0.6075    0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -0.2530    0.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3744   -0.3878    0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9314   -0.9370    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    1.2712    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.9800    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    1.7029   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -0.4091    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.7433   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    1.1116    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -0.8014   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -0.6257   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.7640    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.0248    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    1.7784   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    1.5964    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -2.0716    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -0.7711    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    2.7781   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    1.5182   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.8573    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -1.8252   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.5275   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -0.2817   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -0.1223    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    1.6544   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.4541    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    1.4146    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -0.3024   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.5224   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -1.8833   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  2  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3017432

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
2
7
8
4
5
9
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.68
26 0.4
3 0.28
4 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
3 9 11 12 hydrophobe
6 1 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
002E0AD800000002

>  <PUBCHEM_MMFF94_ENERGY>
30.8585

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17968093101496310322
10353120 184 18261406511197342077
10922523 26 18059303067246063117
11206711 2 18187929430484034157
11769659 78 17346598543152406631
124424 183 17676758816688192770
12932764 1 17168144572101686675
14144814 61 18334014990736261875
14325111 11 18409451418392639305
14350558 41 17131837585698120911
16945 1 18260552212058216867
17844478 74 17240493506993853137
18186145 218 17967820456761447911
19973954 147 18190187965033201585
20201158 50 18334573542432415635
20279233 1 13398637155981220693
20711985 344 18121235185642105844
21947302 44 18190459556942069440
22169311 21 16845288311238113671
23380061 330 18411129221486033730
23402539 116 18340761560109776198
23402655 69 18410003339328974189
23552423 10 18042976552023572361
2748010 2 18044949110080017203
3248919 1 18272937154146831851
57812782 119 17561078112003691119
63268167 104 18261392299198188321
74978 22 18187930628895830515
8030462 33 18259706705028480239
81228 2 18193850236265119864

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.32
1.49
1.07
1.51
0.55
0.29
-0.74
0.43
-0.08
0.06
-0.06
-0.29
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
457.935

>  <PUBCHEM_SHAPE_VOLUME>
142.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
