94579
  -OEChem-10241502333D

 34 34  0     1  0  0  0  0  0999 V2000
    1.5081   -0.2406    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    1.1263   -1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -0.9228    0.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5489    1.8907   -0.2600 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2179    0.0663   -0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1239    1.5124    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -0.5335   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    0.9099    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -2.3273   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    3.3237    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -3.3118    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332   -2.7166   -1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.5621   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6612    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -0.8838    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    1.8360   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -0.0213   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    2.2189   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.6507    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -1.2011    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -0.6438   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    1.1562   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    1.0029    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    4.0292   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    3.6043   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    3.4429    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -2.9885    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -3.3888    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -4.3151    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -3.7426   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -2.0249   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.3308    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    1.1055    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    1.3019    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  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  2  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
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94579

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
10
18
9
3
19
11
22
2
7
8
16
17
15
12
4
5
13
14
6
21
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
3 0.14
30 0.15
31 0.15
5 0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
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>
0001717300000001

> <PUBCHEM_MMFF94_ENERGY>
25.1129

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050845520488624540
100427 49 17401490845104023423
11680986 33 17689156712582587513
12553582 1 17617947271659969678
13140716 1 18050568748559346472
13380535 76 18191864518465634377
13380536 55 18123738769439518653
13538477 17 18115026449738549236
14181834 199 17616801137882068957
14648413 74 17689721857274976473
14817 1 18266474254779036310
15042514 8 18337391655206641299
15490181 7 18269273461048980975
15490181 8 18191592951746074681
15669948 3 18265616657600983772
16945 1 18337678623461977240
193761 8 18050005485373784633
19868273 325 17977672235691653126
20510252 161 18343019990804756360
20511035 2 17693640533927666779
20645476 183 17750248039421804918
20671657 1 17691971462165376297
20871998 184 18198631118764595303
21501502 16 17907573623973012593
21524375 3 18341049614469839195
21650355 55 18049704502571349888
2334 1 18339364067460693692
23402539 116 18128803313154649335
23419403 2 10716227464473315491
23552423 10 17977108950994689125
23557571 272 17983022433993737300
23559900 14 18201445762428676476
23598294 1 18119537780228015986
257057 1 17620174864657627406
2748010 2 18266748990862368693
305870 269 18122056507853507840
3071541 12 17620475705504966017
3071541 158 17038954940661137245
3250762 1 17976837384676322667
43471831 8 18263642879299177419
6338986 31 17550653856935661670
7364860 26 17694216664771910993
81228 2 18197498638978190450

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.96
3.85
1
3.46
1.29
0.14
0.51
-0.51
-3.49
-0.06
-0.56
-0.11
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.582

> <PUBCHEM_SHAPE_VOLUME>
164.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
