20461098
  -OEChem-04192416213D

 35 35  0     0  0  0  0  0  0999 V2000
    0.0202    0.7322    2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -1.3588   -1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.3964   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    0.8348    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -0.5933   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    0.5029   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    1.6023   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    2.8039    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956   -1.0667    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.2213    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.0280   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -2.4927   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -0.8406   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -0.5913    1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -1.1223    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    1.4980   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    0.8799    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -0.6354   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804   -1.2852   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    2.2297   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    2.1114   -2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.6599   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    3.5020   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047    3.2157   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    2.8206    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.4039   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370   -1.0168    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.1656   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -3.1858    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -2.5735   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693   -2.8098    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -0.8189    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -1.7545    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.4291    3.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -1.0640   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20461098

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
11 -0.15
13 0.08
14 -0.15
15 -0.15
2 -0.53
28 0.15
3 0.14
32 0.15
33 0.15
34 0.45
35 0.45
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 12 hydrophobe
1 2 donor
3 3 7 8 hydrophobe
4 3 4 5 9 hydrophobe
6 6 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0138362A00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5388

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 16630232650059984122
11578080 2 17242700217671679796
12202030 40 18201146646802865214
13294875 104 8502117161099337664
14617773 55 17313948476809534536
14817 1 12374000779371149721
15852999 172 17325445979564314159
15906896 17 17535196549010828345
16752209 62 17825082858772963453
16945 1 18194680354463769420
17844478 74 17703219625141824744
18186145 218 11819270006216854687
20361792 2 18114174272498040615
20645477 70 17975688704585241103
21061003 4 16486690256187130358
21731516 1 18333730256159156083
22112679 90 17749666264574243761
228727 97 17458638765216805228
23382010 3 15647623379276989347
23402539 116 16950570939407592118
23419403 2 17611140052921445389
23557571 272 18339627946230907248
25 1 12685364081312353119
276578 36 11455903484963038023
4175511 376 17097497754371526045
449060 23 18408044022145103695
568465 68 17560791113403950535
576247 118 18272647943786256629
7364860 26 17979919633454211549
81228 2 18126269862334332657

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.23
2.35
1.73
3.35
0.85
-0.24
-5.25
1.12
1.44
0.33
-1.09
0.13
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.228

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$