23617863
  -OEChem-10261503023D

 37 38  0     1  0  0  0  0  0999 V2000
   -1.2311   -0.3528   -0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    1.4029   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -0.1012   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8701   -0.7156    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    0.6419    1.1605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1466    0.5492   -0.1995 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0501    1.0947   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    1.0152    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    1.6099    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -1.0366   -1.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -1.8465    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -1.2658    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.2082   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -0.8801    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   -0.3236    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    0.6445    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    1.4056   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    1.8729   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.7798   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804    0.5164    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    2.0935    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    1.5564    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    2.6530    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.8889   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.5112   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -1.4317   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -1.5907    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -2.7272    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -2.1534    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -1.4868    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -2.1958   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -0.5867   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -1.5725   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.4187    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    0.3715    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    0.2173   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583   -1.1341    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  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 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  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
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23617863

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0168614700000001

> <PUBCHEM_MMFF94_ENERGY>
57.9414

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17131540661824051994
11067466 332 18272092720526492993
12423570 1 13948715891517948392
12725867 57 14201386180062320254
12932764 1 18131344241740205757
14344429 50 17988923388039634224
15775835 57 18201154476638736103
16945 1 18269264845634722440
18186145 218 15647051569343866103
20559304 39 18334293175705012293
20645477 70 18412259528499197423
20708731 107 18113059328868017230
21524375 3 17983295112634956200
21730867 7 17894629274920104467
23419403 2 12370280423260327798
2748010 2 16770710499173660372
3060560 45 14779268613548256251
3248919 1 16805330993891501441
7364860 26 18408885148476834432

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.21
1.61
1.33
9.45
0.1
-0.36
0.6
0.35
-0.92
0.18
-0.79
0.21
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.264

> <PUBCHEM_SHAPE_VOLUME>
176.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
