166652286
  -OEChem-04242409543D

 64 67  0     0  0  0  0  0  0999 V2000
   -8.2822   -2.9875    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368   -2.0277    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    5.5324    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.1870    0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    0.0808    0.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2641   -3.1994   -1.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    5.1884   -0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -0.9978    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -1.2238    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222   -1.7636    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.9450    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.1495    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    1.4383    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3550   -2.1996   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -1.6507    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.7947   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -1.4422    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.7970    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -0.9412   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    1.9762    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    2.1504   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -1.5940    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7345   -2.8218   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    3.2262    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    3.4004   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    3.9383   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -0.7353   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -2.5987    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673   -0.8811   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -2.7446    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -1.8858    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5498   -3.8447   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    5.8805    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   -1.6453   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    7.1660   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5146   -2.4382   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    8.2320   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145   -3.0874   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6944   -2.6148    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545   -1.0048    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -3.0048    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411   -1.3364   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -2.9341   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -1.9230    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054   -0.4206   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -2.1615    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.6831   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    1.4445    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    1.7440   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    3.5791    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    3.9436   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    0.0839   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -3.3098    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7189   -3.0522   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -0.1706   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -3.5332    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    5.6434   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0243   -3.4820   -2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3854   -4.9224   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1861   -3.6292   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650   -1.8199   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507   -0.5807   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    9.1776   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4015   -3.6635   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 31  1  0  0  0  0
  2 34  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  6 23  1  0  0  0  0
  6 32  1  0  0  0  0
  6 54  1  0  0  0  0
  7 26  1  0  0  0  0
  7 33  1  0  0  0  0
  7 57  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 21 49  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 37  3  0  0  0  0
 36 38  3  0  0  0  0
 37 63  1  0  0  0  0
 38 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166652286

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
3
8
15
27
6
20
11
25
24
23
26
9
2
29
4
22
17
21
5
18
10
14
12
16
28
7
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.57
10 0.18
11 -0.15
12 0.05
13 -0.02
14 0.06
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
23 0.57
24 -0.15
25 -0.15
26 0.12
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.08
32 0.3
33 0.74
34 0.48
35 -0.1
36 -0.2
37 -0.18
38 -0.18
4 0.59
41 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.71
50 0.15
51 0.15
52 0.15
53 0.15
54 0.37
55 0.15
56 0.15
57 0.37
6 -0.73
63 0.18
64 0.18
7 -0.55
8 -0.2
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 37 hydrophobe
1 38 hydrophobe
1 5 acceptor
1 6 donor
1 7 donor
5 4 5 8 9 11 rings
6 12 15 16 17 18 19 rings
6 13 20 21 24 25 26 rings
6 22 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
09EEE97E00000001

> <PUBCHEM_MMFF94_ENERGY>
117.5825

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.897

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18265619772016606820
10411042 1 18411139147176755121
10937287 8 17112974063591256360
11059845 2 17253122265991520706
11297750 10 18188198893202498933
11434127 23 18053659171409262148
11477941 20 18341323410519954004
12107183 9 17106773939508553170
13540713 5 18057338365571104633
13974486 27 18412271649593979444
14068700 675 18260551112509620670
14118638 360 18041280955530186578
14394314 77 18338238168318995971
14512766 119 17973729074401060604
14675019 173 18270394014286705511
14856354 85 18409737257246903718
15064981 113 17482814686040699222
15198563 99 18337948991943560725
15400415 2 17112127440545574192
15419008 47 18202278075102680472
15439362 3 17976253866514878217
15927050 60 17547858915826651991
15968369 26 17391638070553860341
16664035 7 18335975429044337180
16991971 28 18410291458568103987
20771845 38 16969159613404201056
20771845 65 18059294383476429331
21033650 10 17902541219625096494
21057603 43 18129660941288977147
21927370 108 18339093626698124299
23729398 52 18191875728230427065
249999 5 18050286170445979705
3534868 343 18261403221337393894
4017518 198 17255683521619026172
5171179 24 18335975463683682829
5219985 9 18411418423800513291
6057620 51 18333455335566926482
6058803 2 17537147052542337594
6201320 215 18194677065747572152
6673363 416 18336838511728783886
6700243 42 17914078446020298294
9849439 229 17111853665817269996

> <PUBCHEM_SHAPE_MULTIPOLES>
744.49
24.59
10.24
1.36
20.06
34.75
-0.1
-54.08
-13.17
-3.42
-1.91
-0.35
-0.67
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1610.026

> <PUBCHEM_SHAPE_VOLUME>
406.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
