14038123
  -OEChem-03242322543D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.4979    0.0009    1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.7818   -0.5318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3919   -0.7810   -0.5324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9527    1.1951    0.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9540   -1.1955    0.1267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2231    0.0002    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    1.1833    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -1.1837    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.0005   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    1.2729   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -1.2719   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    0.0000   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    2.5278    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -2.5286    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    0.0001   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -0.0011    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    1.1581   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.1567   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -0.0065    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    2.1232   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    1.3262    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -1.3266    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -2.1238   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    2.1201   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    1.4709   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378   -1.4672   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -2.1202   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    0.0005   -2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -0.0012   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    3.3316    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    2.4885    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    2.8123    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -2.7980    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -2.4967    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -3.3370    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.8850   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    0.0006   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    0.8851   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.8877    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    0.8853    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -0.0012    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    0.8018    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14038123

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
42 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 15 16 hydrophobe
5 2 3 7 8 9 rings
8 2 3 4 5 6 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00D6346B00000001

> <PUBCHEM_MMFF94_ENERGY>
69.9246

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

> <PUBCHEM_SHAPE_FINGERPRINT>
10948715 1 16226593075518051925
12138202 97 17676756626328822335
12423570 1 12298659966556140829
12491281 212 18199183975560643184
12932764 1 17845661352451916222
13024252 1 12468357951094556325
13140716 1 18266744769194275690
13299463 15 18339343262744477335
14713566 1 18189314853721061666
14817 1 13986374370616269165
15775835 57 18269265781636958204
15852999 172 17460025193687235155
16945 1 18410577288229215122
19010151 120 18129930299577233447
19868273 325 18340492256622125900
200 152 16701441459934132948
20511035 2 17546459881336849896
20525323 117 18341610408534326688
21524375 3 17622736318618156944
22802520 49 17916318151427785758
23236772 104 18129932386994707601
2334 1 17978795941012632168
23402539 116 18270095968692384484
23419403 2 17197941431793270281
23559900 14 18337657669397741192
25 1 17680693835997789733
2748010 2 18051128395714344414
353137 74 18124575523489696117
369184 2 18413102861969208470
53812653 217 18059014947796988805
74978 22 18187080672385321092
8030462 33 18411136896935496206
81228 2 18272091578097172344

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.47
2.07
1.46
4.03
0
0.13
0
0.39
-1.06
-0.6
-0.5
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.118

> <PUBCHEM_SHAPE_VOLUME>
183.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$