92476330
  -OEChem-12282219533D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.3359    1.9868   -0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    1.4838    0.2103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7822    0.7326   -1.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6361   -0.4825   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    2.1823    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    1.2372    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -1.7555   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    1.7566    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.1443   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -1.9958    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.8306    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -1.0018   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -1.6948    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -1.1029    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.6331   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -2.6653    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    0.7445   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -0.4825   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -0.4864    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    3.2602    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    2.0777   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.9703    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    2.1405    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    0.4298    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776   -1.7302   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -2.6195   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    2.3149    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.7671    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -1.7817   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.3736   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -1.9707    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.6606    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -0.5524    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -1.8328   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -0.0523   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    1.2389   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    1.3079   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -2.0540    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -2.8234    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -3.6440    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  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
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92476330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.3
10 -0.28
11 -0.29
12 0.14
13 -0.29
16 0.14
17 0.1
2 -0.04
27 0.15
28 0.15
3 -0.05
31 0.15
4 0.09
5 0.23
6 0.09
7 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 9 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
058313AA00000001

> <PUBCHEM_MMFF94_ENERGY>
37.7089

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1420 336 18341603811306447318
14251711 518 17043734513469945939
14251745 187 18270956968207344608
14817 1 16310424489205956575
15775835 57 18194679272131822605
16945 1 18192418882446751383
17357779 13 18126565862557707095
19766037 51 18049739695169389142
20201158 50 18054210292230997383
20645476 183 17967815990090346998
21524375 3 18265891346360711247
22721475 48 18269275831786499821
22802520 49 18343026618197496654
2334 1 18269832167817469320
23419403 2 16985992900212533162
23559900 14 18200585888411620218
2748010 2 17907006636254149191
2897 32 17547290008420976428
430814 3 17126779617583071897
57483677 51 17977655734401142428
576247 118 17465115120754069835
598444 67 18334855065128565659
81228 2 18336822116968118497
8809292 202 18411975849908572206

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.46
2.87
1.39
2.68
0.28
-0.13
0.55
0.83
-1.36
-0.72
-0.28
-0.02
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.185

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$