11762
  -OEChem-04162417563D

 36 39  0     0  0  0  0  0  0999 V2000
   -0.0325   -2.2991    1.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -2.2992   -1.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.5974    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.5974   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    0.2491   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    0.2491    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    0.2107    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    0.2106   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -1.4692    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.4693   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.1330   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    1.1330    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -0.6731    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.6732   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -1.5071    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -1.5071   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    1.0572   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695    1.0573    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    1.9669   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    1.9670    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    1.9291   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.9292    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    1.2037   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    1.2037    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -0.7192    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -0.7194   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -2.1809    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152   -2.1810   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    1.0446    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666    1.0447   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    2.6462   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    2.6464    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    2.5786   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    2.5788    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -2.8236    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -2.8239   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  1  0  0  0  0
  8 18  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11762

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
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 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
36 0.45
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
6 3 5 7 9 13 15 rings
6 4 6 8 10 14 16 rings
6 5 7 11 17 19 21 rings
6 6 8 12 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00002DF200000002

> <PUBCHEM_MMFF94_ENERGY>
80.258

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16843916121090568385
10498660 4 17703789180987426441
11578080 2 17473763690007940576
11640471 11 18410576184175083456
12236239 1 18410565189058441925
12390115 104 17317068041070692884
12403259 327 13624346049408297796
12553582 1 17701241771660223879
12633257 1 15791738528508826592
12788726 201 18196367254620449279
13009979 54 18268688585367154850
13140716 1 17101684390472388064
13538477 17 18271793636241878067
13583140 156 17967537861473779017
13965767 371 18053943957004105576
14341114 328 18337124414510653137
14739800 52 17772446119105680232
14787075 74 17901678381816537531
15309172 13 17386005108848459268
15534591 1 18265347255450216468
16752209 62 17988913505425348983
16945 1 17917426583280577055
17357990 137 18411983533420370652
1813 80 17902509290616873570
18219364 16 17095800022787893060
20510252 161 17032205563186074112
20600515 1 17200763822433751435
20715895 44 17543624237325079413
21524375 3 18338812164042039749
21756936 100 18191327037816114308
22112679 90 18342162371697823084
22149856 69 17198272068000900009
23114952 82 15697716038290857472
23175994 123 16952519196560337530
23419403 2 16752700975573566883
23557571 272 16845002532640797361
23559900 14 17060341812612085252
283562 15 16958177631647835754
298252 57 18202295696620096578
350125 39 17199681662600607713
3797600 57 18265633137327201803
4340502 62 17968675869119912657
474 4 18187083966308966296
633830 44 18261684713561850212
77492 1 18338502097462531014
8272917 22 17968378927354162313
9981440 41 17477195507044528776

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
6.73
2.39
2.13
0
0.11
0
-3.76
0
0
0
0
0.49
-2.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.859

> <PUBCHEM_SHAPE_VOLUME>
228.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$