75699
  -OEChem-10012102443D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.4273   -1.1062    0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402   -2.2802   -0.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    0.4282   -0.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0190   -0.3119   -0.6527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0524    1.4736    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    1.7207    0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0866    0.6708   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514    2.4491    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -0.5414    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    2.7177   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -1.6045   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    0.2147    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -1.8295    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -2.0010    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    0.9653   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -0.9662   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    2.0719    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    0.9816    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    1.2133    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    0.1637   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    1.1831   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    3.1429    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    3.0548   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056   -1.0581    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    2.2038   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196    3.4506    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909    3.2626   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -1.1559   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -2.2037   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -2.3090   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    0.8809   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.4850    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.8048    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -1.0251    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -2.5228    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -2.6014    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  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 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75699

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
3
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000127B300000001

> <PUBCHEM_MMFF94_ENERGY>
27.606

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17541938689512794781
108231 29 18270681944293053345
11086676 242 18122935215127954027
12138202 78 17907564075664452349
12138202 97 18338514127961248548
12532896 13 18191299377746167037
13380535 76 18127680531657554052
14817 1 10783930734698706047
16945 1 18115599144608865764
18186145 218 17979632338638832452
193761 8 18267579281066283020
20645476 183 18045234738601359260
20711985 344 18189318191005518243
20871998 184 18341899588482023326
21061003 4 18129382773115103226
21501502 16 18338233894130171180
21524375 3 17832704569505979765
22802520 49 18058459694788796366
23419403 2 17685454996060384524
23559900 14 18199180682449738458
23598291 2 17554628552926272607
2748010 2 18272374140048437174
298252 57 17057500566564281285
3071541 236 18190168014683258432
3250762 1 18341040921461826544
528862 383 17324638886605937249
576247 118 18118423944673486466
81228 2 18334576849725850241
81539 233 17540816097068887005
8809292 202 18269272353401053758

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.24
3.13
1.1
3.2
0.14
-0.09
0.21
-0.15
-2.84
-0.36
-0.25
0.37
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.936

> <PUBCHEM_SHAPE_VOLUME>
165.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$