12106
  -OEChem-10101914383D

 46 48  0     0  0  0  0  0  0999 V2000
   -0.7214    0.8186    0.2956 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.2367   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.7408   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -0.5867   -0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217   -0.1464    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    1.9463    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -3.1401    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401    0.7835   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    1.8080   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -1.4319   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2142    0.5220    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    2.2934    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -2.3435    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3385   -0.3499   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    1.5298   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -3.0790   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.9870    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    2.2238    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -1.4858    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477    0.1151   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    1.4604   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -2.2212   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3020   -0.6429    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771    2.0196    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -4.0578    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593    0.6903    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    2.6232    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -2.3847    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803   -0.8676   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    1.2577   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -3.6930   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    1.5152    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    2.5091    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -0.9019    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -0.0464   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    1.1355   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -2.1748   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0354    0.1261    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4299   -0.9041    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5170   -1.5460   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    1.2629   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    1.8365    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545    3.0087    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -4.9436   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -4.4133    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -3.5399    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  2  0  0  0  0
  9 21  1  0  0  0  0
 10 19  2  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12106

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
15
13
9
17
14
20
5
10
3
19
2
18
12
7
6
11
8
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 0.3
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.14
25 0.14
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.18
5 -0.14
6 -0.14
7 -0.14
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 5 8 11 14 17 20 rings
6 6 9 12 15 18 21 rings
6 7 10 13 16 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002F4A00000001

> <PUBCHEM_MMFF94_ENERGY>
75.9126

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 18202569466452443961
11488393 25 18336537210449701126
11963148 33 18188485916992476579
12293681 25 17677354769592245459
12422481 6 18118373234585239456
12592029 89 18408041827364120176
12597179 24 18187650257525619226
12644460 14 18413392016600729923
13009979 54 17701541697198843698
13140716 1 18049725410546545009
133893 2 18117582651101619416
13533116 47 18411700972565994531
13540713 4 18042674014881112421
13692114 37 18194678400602284003
14028597 1 17846219938803254056
14347424 109 18341339877999579993
146900 427 18272370892973949193
14863182 85 18334580161209049788
14955137 171 18056477249506938510
15849732 13 17676765479063937300
15927050 60 18269835471133071750
1813 80 18054793879618859871
19377110 9 18202566172823794665
19841028 212 18409729578736746843
20567600 347 18408888460002114704
20691752 17 16951418610816463708
20771845 171 17676780841871083950
21054139 6 18199460155311955975
21421861 104 18128549175375986217
22956985 138 17824529787028305378
23419403 2 17753029632584686358
23559900 14 17023200288108460119
25147074 1 18058997471849621751
312423 11 18340211774336657681
3178227 256 18338519758431895336
3411729 13 18410014329617456408
4093350 32 17846230938114316895
4340502 62 18340490057561856293
465052 167 17095520737997083720
5104073 3 18340782442720850401
5265222 85 18120102925733204180
5385378 56 18411702092898370000
59755656 215 18335706056604666453
59755656 520 18199744902885181532
6669772 16 18261110785920531402

> <PUBCHEM_SHAPE_MULTIPOLES>
500.73
13.84
4.02
1.32
22.73
3.89
-0.04
-2.93
1.92
-8.54
0.45
-0.02
0.07
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.774

> <PUBCHEM_SHAPE_VOLUME>
279.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$