59083440
  -OEChem-05142400343D

 33 33  0     1  0  0  0  0  0999 V2000
    1.7546   -0.7996    1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.3470   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.3767   -2.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    1.3001    2.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -2.1787    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    1.9165    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -2.3975   -0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    0.1477    0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   -0.2308   -0.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -1.6923    0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    1.2595   -0.7610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1077    0.9719    0.5762 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5754    0.0295   -1.2485 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5102   -0.4926   -0.1516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0649    0.3182    1.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2288   -1.7730   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.6966    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150    0.2008   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860    1.5731   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    1.9274    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -0.7576   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.2522    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.0584    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -2.5805   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -1.6167   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.8567    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    3.1229   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.6862   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    1.0129    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -2.9955    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -0.2204   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816    1.2903   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819   -0.1493    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59083440

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
68
39
59
28
29
72
45
64
53
21
56
44
73
11
51
65
70
27
69
66
62
5
17
32
30
2
40
49
12
67
74
61
9
18
4
63
54
43
20
57
13
3
16
10
71
58
25
38
52
8
19
41
6
60
42
48
35
7
22
55
24
33
14
23
36
34
37
46
15
31
50
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03858AB000000001

> <PUBCHEM_MMFF94_ENERGY>
38.9059

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.957

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 18264767650035620986
11471102 22 15913323546631091808
11715629 250 9799693714302281187
12346645 44 10735580389313716390
12932764 1 17240473720100626045
13296908 3 18270118041199237763
14115302 16 18338241453346075469
16752209 62 18189325793810126277
16945 1 17912666617324586996
18186145 218 16732696182134813419
19862831 5 17385726902605585525
20281475 54 18341898532579328027
20645477 70 18334291015790026295
21452121 199 18341330067265562360
231179 274 11314314944638148246
23419403 2 12832252388570240880
23557571 272 18261374655641731073
23559900 14 18412820291739083025
25 1 14924526134397354936
276578 36 12319442278372589694
3060560 45 16877661249222052074
568465 68 17346312644485793062
633830 44 16226060980488443709
7364860 26 18410855507568500624
74978 22 18407760322523143733
81228 2 16411561618809497056

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
7.38
2.17
1.48
6.82
0.56
-0.08
4.5
-0.74
-0.08
0.02
-1.56
-0.46
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.32

> <PUBCHEM_SHAPE_VOLUME>
181.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$