118146
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -2.8174   -1.9104   -0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -0.0069   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    0.1285   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.3825   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    0.5182   -0.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9848    0.7186   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.3345    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    0.8457   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -0.2076    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -1.4774   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    0.7797    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    1.3788    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -0.8151   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    0.4142   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    0.9956   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    1.0847   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -0.7976    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962    1.3079   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -0.5762    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.9667    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.5435   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -2.0476   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    1.8337    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    0.7364    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.3801    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    0.9089    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    1.5277    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    2.3644    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722   -0.7442   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118146

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
13 0.45
16 0.15
17 0.15
18 0.15
19 0.15
2 0.14
29 0.06
3 -0.14
4 -0.14
5 0.2
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
3 2 10 11 hydrophobe
6 3 4 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001CD8200000004

>  <PUBCHEM_MMFF94_ENERGY>
29.8911

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18113612374405418324
11206711 2 16370999672508285846
11401426 45 17313371353300376341
11769659 78 18412259536587984926
12032990 46 17022913310903863168
124424 183 17274819091338751785
12500047 106 18271242708102345773
12932764 1 17968653822351200728
13296908 3 17989488515467465590
13581323 91 18272651285323547575
13675066 3 18114473270762191761
13760787 19 18060142028830146918
13760787 5 16298387946332623614
14144814 61 16587744218091176336
14289901 80 18130221661563384922
14325111 11 18343019986651667778
14993402 34 17530683229465914646
16945 1 16805325487384666800
17844478 74 16630533950763923745
18175812 5 18273214179579511596
18186145 218 18340487777176788992
19026448 4 18131914849398717684
19026448 5 18272653432907454600
19422 9 18410298012117589070
20281475 54 18260552208090427174
20645476 183 16558457691130735828
20645477 70 15769221522598681684
23402539 116 17531235154786744510
23493267 7 17060068007708434898
23559900 14 18272930493121904866
2748010 2 16445339998867358024
449060 23 18113338578856652374
581208 293 18040714775401752626

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.66
1.37
1.15
1.42
0.45
0.05
0.92
-1.12
-0.52
0.02
0.11
-0.32
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
531.733

>  <PUBCHEM_SHAPE_VOLUME>
152.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
