219672
  -OEChem-10261500173D

 29 29  0     0  0  0  0  0  0999 V2000
   -0.7812    0.1763   -1.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -0.0836   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    0.7149    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    0.4374   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.5507    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -1.5914   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    0.3067    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.2193    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.0900    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.2278   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -1.3970    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    0.9206   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -0.3918   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    0.1529   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    1.7918    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    0.4804    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    1.5723    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -0.1219    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -1.9180   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -1.8795    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -2.1479   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    0.0795    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -0.2335   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068    1.3785    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -1.8806    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    2.2526   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -2.4190    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178    1.7032   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   -0.6310   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
219672

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.06
4 0.45
5 0.2
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 6 7 hydrophobe
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00035A1800000001

> <PUBCHEM_MMFF94_ENERGY>
22.8807

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 17988650696054759529
11062470 55 11169912788153507469
11471102 20 18334014991026522368
11543360 7 18187929524983792365
124424 183 17632293476240728081
12932764 1 17603854586075589409
13675066 3 13326856638852393289
13760787 19 18341897415418430151
14123238 8 10665230354324810521
14251717 144 18333732412021638090
14252887 29 16056884624170774486
15242433 33 18410857663852676975
15477762 27 18409450254830924906
17834072 33 18411698829076633311
17834074 16 18410576197223567659
18186145 218 17458339749698990331
18915474 69 18341048605078925047
190213 19 18131349713074808216
19422 9 18343868800869603728
200 152 18411418401560233504
20279233 1 16732988617245649536
20281407 28 18131630101651633475
20281475 54 18413101758463560171
20645477 70 18335981978246971355
20871999 31 18040425629824662479
21119208 17 18334858311796507973
22485316 2 18342453759601269835
23402539 116 16877936144640765150
23402655 69 18261111846360384076
23557571 272 17023180487792053596
42 15 11671785970258358037
465052 167 17775005743256302615
522135 26 18411417297695654961
57426455 114 13830127295466562908
581208 293 18186518830359460096
77779 3 18409731763898316121

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
8.75
1.35
0.88
5.31
0.37
-0.01
0.96
-0.97
-0.37
0.03
-0.05
-0.05
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.885

> <PUBCHEM_SHAPE_VOLUME>
154.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
