132317808
  -OEChem-06192423313D

 38 40  0     0  0  0  0  0  0999 V2000
   -4.2931    1.3019   -0.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -1.6686   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    0.1907   -0.4006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    0.5506    0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -1.9789    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042   -2.9410    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856   -1.7778    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -1.0437   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    0.2582   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743    1.2763   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    1.5020   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    2.4341    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431    2.7474    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.8796   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.5938    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    0.4532   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.7817   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.4782    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015    0.0365    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -0.7953    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -2.3405    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770   -3.9294    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235   -2.9111   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804   -0.9871    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -1.9857    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -0.7840   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -1.5143   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    2.1686    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    3.3167    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    3.5243    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    3.1286   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -1.8702   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.5650    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -1.7114   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    1.4924    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    1.0963    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7521   -0.4101    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.8610    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  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
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317808

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.57
11 -0.14
12 0.06
13 0.14
14 -0.15
15 -0.15
16 0.12
17 -0.15
18 0.62
19 -0.14
2 -0.57
20 -0.3
21 0.1
22 0.1
23 0.1
24 0.1
25 0.1
3 -0.48
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
4 -0.55
5 -0.19
6 -0.2
7 -0.2
8 0.4
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 4 donor
6 3 9 10 11 12 13 rings
6 9 11 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
9

> <PUBCHEM_CONFORMER_ID>
07E3027000000001

> <PUBCHEM_MMFF94_ENERGY>
58.2638

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266740362827231671
10616163 171 18411981330192234302
10906281 52 18129671777323049229
11315181 36 18186518821917186134
12032990 46 18338516446953405358
12236239 1 18040716957603737868
12293681 160 17841412753766399209
12616971 3 17240492390202077852
12760667 363 18339078293781226759
13009979 54 18334023808209792268
13140716 1 18342461473621659145
13214271 11 18343579625048180165
13288520 33 18409449201957353974
13631057 29 18410008853771699890
13740256 8 18337111262830324594
14251740 79 16950850313723666467
15042514 8 18411142415836855873
15099037 37 18341896289936551550
15196674 1 18410854395446076156
17844677 252 18412549834007594832
18927931 339 18343303669152112678
193927 3 18188218696452518946
21236236 1 18411138034727497506
21267235 1 18409735092192301263
221490 88 18338797922167830648
22182313 1 17774458082900989838
2297311 6 18342466949952283798
23402539 116 18334573538538134670
23557571 272 18342464746265036030
23559900 14 18341039779332932776
25147074 1 18189918532955365708
2748010 2 18270387430032956837
329604 57 18261679284871114846
335352 9 18410291420171056005
4214541 1 18410854339590278876
5104073 3 18343014455451294042
7970288 3 18266738171904105771
8809292 202 18408886235272352401
9709674 26 18200316485559330862

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
11.91
2.85
0.75
17.65
0.33
0.03
-7.11
1.53
-3.99
0.34
-0.43
-0.1
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.865

> <PUBCHEM_SHAPE_VOLUME>
216.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
