90475698
  -OEChem-12171809303D

 39 39  0     0  0  0  0  0  0999 V2000
   -0.8833   -0.3081   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696    0.4918   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -1.7846   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    0.1192    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -1.5748   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.8752    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -2.0091   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    0.3946    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    1.5133    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    1.5205    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -0.2935    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    1.2746   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    2.0025   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    2.1406   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -2.6119    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -0.2648   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    0.1617   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -2.2598   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -2.3048   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.7351   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -2.4642   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -0.9140   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -0.6324    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -1.5747    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116    0.7798    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    0.1294    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    2.0961    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    1.5972   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200    0.9642    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010   -0.6821    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    0.5475    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536    2.1455    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -1.0760    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    2.8578   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    2.4695    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    3.0161   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.4239   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -2.8092    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -2.9592    1.1230 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
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 33  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 32  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90475698

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
10
2
11
5
7
8
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
13 -0.15
14 0.14
15 -0.3
2 -0.28
27 0.15
3 0.14
34 0.15
38 0.15
39 0.15
4 0.14
5 0.14
7 -0.28
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 4 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
05648CB200000001

> <PUBCHEM_MMFF94_ENERGY>
28.8538

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17762340614364745050
10980938 120 18341891879142301437
12011746 2 18194403294802999703
12633257 1 18041841697284024169
12696612 119 18268706125949820158
14123255 52 18267865158574473552
14251711 518 18053362328348397678
14251717 144 18341039740767267757
14251764 38 17623596163272712521
14617773 55 17914031347224592638
14817 1 17613185243333083871
15309172 13 18339085994145736305
15775835 57 17988915682551800680
15881359 60 18048561933558840437
16945 1 18270971124182188303
17834069 17 18340780320131364283
17990270 104 18123187905117853817
20201158 50 18189897513516735723
20645476 183 18189908688853218380
20645477 70 18339920420877189541
22802520 49 18055933223374160628
2334 1 18267574887329959470
23388829 49 18057872555421464381
23419403 2 16833542314428673246
23557571 272 12036819449977255268
23590187 169 18127958733742792661
2748010 2 17693924203627462646
276578 36 18130801082584777249
430814 3 18131640014240947635
528862 383 18408602573698456125
66348 1 17621306945206856438
81228 2 17404576066257731377
81539 233 18408318883030447333
8272917 22 18410862027708527593

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.58
2.8
1.28
1.68
0.61
0.01
-2.16
0.84
-1.35
-0.1
0.36
0.44
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.516

> <PUBCHEM_SHAPE_VOLUME>
177.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$