11094875
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.0507    0.7358    0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    0.5692   -0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    0.0164    0.8799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2697    0.7482    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.3614    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -0.0427    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -1.0933   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6801   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    0.1378   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.0942   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -0.2960    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.0400    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    1.7369    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    0.9441   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -1.9535    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -1.9574   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.1838    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.0328   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -1.9221   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -0.8686   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.8032   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    1.6856   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -1.0664   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    0.4670   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946    0.6426    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5163   -0.6724    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -1.0353    1.2480 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  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11094875

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
18
12
36
29
6
30
13
31
2
24
4
27
33
10
19
38
5
34
26
16
21
37
15
8
32
14
25
7
22
3
17
23
9
28
11
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
4 4 6 8 10 hydrophobe
5 1 3 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
00A94B5B00000012

>  <PUBCHEM_MMFF94_ENERGY>
7.0396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18060138738895741020
11401426 45 18410849967281786584
11615757 297 13110962054771512946
12932764 1 12757425120204267660
13024252 1 16081090407058160555
13897977 58 8430310260023327594
14943859 89 17458344147756122361
18186145 218 14996280349267787364
187816 3 17989486312423607833
190213 19 18413393141992879318
200 152 14476958973769982885
20201158 50 17632864122253343510
20211469 26 16343707620969820876
20279233 1 17203614791675999798
20528008 55 15913322511823606926
20645464 45 14996002133812558443
20645476 183 18260543446273169379
20653085 51 17822576117778780037
20828058 21 7997973483567580746
21119208 17 18260831492607287172
22169311 21 17489590052315182606
22485316 2 17632574950958995478
23402539 116 17988918951544334269
23559900 14 18060136553369232768
3248919 1 17774458151889491084
57812782 119 17203891868453120892
9882013 296 12679463097164404684

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.71
1.06
0.94
5.34
0.22
-0.01
-0.16
0.86
-0.43
0.03
0.16
0.02
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
415.911

>  <PUBCHEM_SHAPE_VOLUME>
131.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
