60261305
  -OEChem-04192411393D

 50 50  0     0  0  0  0  0  0999 V2000
   -2.5001   -2.2696   -0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    2.6885    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -1.7312   -0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    1.0021   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -0.2045   -0.7236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708    0.1782    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609    1.6859   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    0.0109    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706   -0.5964   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    1.9840   -1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132   -1.4351    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -1.0806   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -0.4111   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -0.5596   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.1139   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -1.4121   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    0.8175    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    1.3419    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.8878   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    0.4893   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    3.4889    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -3.1246   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185    1.1391    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834   -0.2370    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853    2.1672    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4440    2.1616    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    0.4625    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471    0.5616    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -1.6725   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -0.4460   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108    1.4609   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4511    3.0583   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416    1.6970   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -1.9295    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253   -1.4693    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -2.0111    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    0.7554   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.6365   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -2.1712    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   -2.4741   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    1.4538    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    3.4129   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    3.2724    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    4.5318    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -3.5058    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -3.3537   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -3.6447   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    1.5594    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    0.1638    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    1.8192    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60261305

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
38
26
59
42
22
45
28
61
34
58
31
48
27
60
12
21
46
55
47
17
56
41
53
44
57
39
32
52
49
13
54
43
33
15
9
19
14
50
18
40
1
20
16
51
3
36
23
37
30
25
29
2
24
10
4
35
5
7
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
12 0.62
13 -0.14
14 0.03
15 -0.18
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.28
3 -0.36
37 0.37
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
5 -0.73
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
039783B900000006

> <PUBCHEM_MMFF94_ENERGY>
77.0901

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 18335419045784656085
10906281 52 18262805202538192240
11045977 3 18186805760245213091
11370993 144 18335139791448176199
11405975 8 18340207487379404787
11545043 162 17894639158235958371
12236239 1 17561365101686988870
12616971 3 17703802409718332603
13167372 99 18130229255271487377
13785724 45 17840877278644872198
14341114 176 18411986849013790751
14790565 3 17688031238084327036
15081414 286 18412549816680188564
15183329 4 17918278623356491175
15348495 7 18187090585175160739
17844677 252 18411426115922955151
18335252 114 18267854013703702501
19489759 90 14692566594771508103
20281389 69 18411980252503141279
20832881 197 18261110708484538978
21033648 29 18260256465480506349
21033650 10 14620253943873938659
21065198 57 18338236071778934119
21279426 13 18336546006479446127
21315759 148 17676781945556606531
21315764 268 18336552715777479667
21478907 32 18051976914239368190
22289505 5 18413386536444208004
23081809 10 16415479324794498167
23559900 14 18342453759923497390
2838139 119 18268986502449248525
300161 21 18131063853042191270
4073 2 18187086199481399083
5104073 3 18411135874333081131
602551 16 16371016259983407835
90127 26 18260268555913353051
9995097 60 18410011043956880039

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
17.08
3.03
1.2
12.41
1.08
-0.52
2.54
-1.66
-2.84
0.13
2.17
-0.09
2.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.973

> <PUBCHEM_SHAPE_VOLUME>
262.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$