85362
  -OEChem-08092309053D

 37 38  0     1  0  0  0  0  0999 V2000
    1.0289    2.3307    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    3.8461    0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -0.4794   -1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    0.3381    0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100    1.1427    0.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   -2.9705   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    1.3696   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    1.5602   -0.5538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2239    0.9911   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -0.3217   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -0.2025    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    1.8757   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -1.6098   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    2.6919    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -0.5915   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.7928    0.5536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5595   -1.3113    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -2.7282   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360   -2.5789    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.5596    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.6015   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    2.2961   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    1.8556   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    2.9558   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    0.1580    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178    1.5317    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -1.7475   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.9617    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891   -1.1961    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -3.7240   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -3.4612    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -0.6831    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -1.3755    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -2.4212    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -3.7877    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -2.8632   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    3.0910    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85362

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
5
26
39
67
15
55
64
57
44
49
29
13
18
72
66
20
10
40
30
24
2
37
14
58
35
65
68
7
31
19
48
63
54
9
60
46
6
3
71
52
23
12
70
43
16
45
59
8
33
27
34
51
56
50
4
41
25
11
17
28
22
36
38
61
62
69
53
42
32
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.65
11 -0.15
12 -0.3
13 -0.15
14 0.66
15 0.57
16 0.33
17 -0.15
18 -0.15
19 -0.15
2 -0.57
24 0.15
25 0.37
26 0.27
27 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.36
36 0.36
37 0.5
4 -0.73
5 0.03
6 -0.99
7 0.18
8 0.36
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 14 anion
5 5 9 10 11 12 rings
6 10 11 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00014D7200000001

> <PUBCHEM_MMFF94_ENERGY>
29.5045

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.973

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17677029331077442804
12382932 28 18340761529760233338
12506688 2 18409449159345226114
12553582 1 18410858758784773942
12633257 1 18341905064929368291
13083527 12 17835770334484574130
13140716 1 18336823070514538442
14022347 108 18055097392114594284
14081887 123 18122318222160645162
14178342 30 17548418562902678507
14223421 5 18195247943340378269
14863182 85 17468769936070052255
15209289 33 17907865350867905916
15375462 189 18260842491986857580
16752209 62 17833828266332177860
16945 1 18411134783600687413
17804303 29 18411149030160104583
20344682 10 17476075104347197189
20510252 161 17837761236720581264
20600515 1 18196939864102674988
21421861 104 18192432098340702987
21731516 1 18113614594798080234
22445834 79 18266186213029366551
2255824 54 18046634674527611716
23184049 29 18338795718749088751
23559900 14 18266734860815830989
238078 22 18338813212651961022
3084891 72 17906162963149431605
43471831 8 17760645167381849993
5902787 121 18409164398760745048
7097593 13 18410862091816181755
7364860 26 18126575749593482396
81228 2 17698448728325404304

> <PUBCHEM_SHAPE_MULTIPOLES>
379.04
5.85
4
1.2
0.39
1.04
0.09
-4.4
1.4
1.09
0.56
0.69
0.14
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.308

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
