171455
  -OEChem-04182407513D

 42 43  0     1  0  0  0  0  0999 V2000
   -2.2659   -2.2471    0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    1.1218    0.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6896   -0.3892    0.5657 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6271   -0.8180   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    0.0854    0.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2195    2.0185    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    1.3187   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    1.5488   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -1.2917    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    1.6414    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.4268   -1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.6740    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -0.3684   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -1.0394   -1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    0.5042   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.8379   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -0.8389   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -1.8560    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    0.0058    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    2.0690    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    3.0503    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    1.1159   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    2.3662   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    1.7006   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    2.2058    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    2.6457    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    0.9910    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    1.7143    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    0.5916   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.7048   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -0.5873    2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.6964    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    0.0038    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008   -0.2686   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -1.3907   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -1.6358   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.5661    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    0.0926   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    1.5186   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -2.0469    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -2.1174   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -2.5041   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
14 0.06
3 0.06
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 13 15 16 hydrophobe
6 2 3 4 5 6 8 rings
6 2 3 7 9 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00029DBF00000001

> <PUBCHEM_MMFF94_ENERGY>
46.4042

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18057608655530154081
10948715 1 17840879477419590369
11127187 94 18334582325830407838
11578080 2 16701721861295809201
12423570 1 14222054731048507225
13024252 1 16153434947623783345
13296908 3 18342465824686871246
13299463 15 18262230131232019829
14761567 1 17970320733640043811
14817 1 10680881747642918497
15001771 113 18340491187148745961
15775835 57 17676757674290078685
15906896 17 17916600721594958441
16945 1 18261097557030518445
18186145 218 17967820397275548870
19868273 293 17603858971126429046
200 152 17988354953476084780
20525323 117 18272654528155711634
21296965 67 18200878494930601731
21501502 16 18337123366037888016
21524375 3 17482280305255383681
22802520 49 18189042269516570805
23419403 2 18123176077052486977
23559900 14 18336536137361862050
2748010 2 17257375674593100184
298252 57 17485648144100109001
430814 3 17125925284311444801
69090 78 18199191680805870929
81228 2 18269550555365213552

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.23
2.12
1.46
5.59
0.05
-0.2
1.01
1.47
-0.5
-0.26
-1.17
0.07
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.457

> <PUBCHEM_SHAPE_VOLUME>
186

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$