17373256
  -OEChem-04262418363D

 29 30  0     0  0  0  0  0  0999 V2000
    3.9670   -1.8291   -0.5306 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787    0.0176    0.4121 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -2.1688    1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    0.4174   -0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -1.6266   -0.6784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -0.9589   -0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.3415   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    1.5931    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    2.6643    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -0.9560   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -0.5534    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184   -1.2969    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    0.7578   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    1.1900   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -1.0731    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    2.4810   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    1.3560   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    1.7289    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    1.1021    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    2.8898    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    3.5224    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    0.8152   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -2.6318   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -0.2860   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    1.3658   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   -2.0399    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    2.3284   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661    3.0217    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    3.1246   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17373256

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
75
51
8
68
66
7
16
22
56
54
34
31
32
11
78
43
60
80
77
39
59
10
25
44
27
30
84
69
81
70
74
15
64
37
13
82
21
42
9
19
58
50
3
72
73
26
36
48
49
63
6
17
45
57
76
61
23
65
41
38
46
2
12
14
28
29
18
71
4
24
52
20
53
5
67
33
47
55
79
62
35
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.38
10 0.5
11 -0.09
12 0.72
13 -0.15
14 -0.14
15 -0.11
16 0.18
17 0.1
18 0.1
19 0.1
2 -0.08
20 0.1
21 0.1
22 0.37
23 0.37
24 0.37
25 0.15
26 0.15
3 -0.57
4 -0.58
5 -0.43
6 -0.43
7 0.05
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0109184800000001

> <PUBCHEM_MMFF94_ENERGY>
26.7537

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.02

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410295808725474175
11715629 250 18411701006203163191
12006461 19 9007055773069221501
122479 349 18409729607634803462
12403259 415 18334863788022358789
12507557 5 18342739568258153978
12596602 18 15719684258770005668
13081056 2 18410579470215097807
14178342 30 17823700956971593346
14251764 38 18412824655400073361
14466204 15 18047747105680920618
15295992 7 18263094257145685146
15342816 4 12823004279634831278
18186145 218 18342187626174056379
192875 21 17916585324126354024
19433438 28 18260839176404136451
19782 4 18129653218547511816
20281475 54 9079117782101719935
20621476 13 18340481188470850708
20645477 56 18409735092366225219
20681677 76 18411136956701229727
23559900 14 18341331085542277922
351380 180 18339358574097210990
3524813 1 18117273657916184693
495365 180 18131626786221834266
5104073 3 18409455769431907235
59124914 9 17974573489997595209
633830 44 18338509751431797927
7808743 9 17907017636256965356
90316 7 16660354887973824813

> <PUBCHEM_SHAPE_MULTIPOLES>
316.16
10.13
2.8
0.96
0.77
1.06
-0.12
4.48
-0.34
-1.7
-0.13
-0.16
0.01
2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.957

> <PUBCHEM_SHAPE_VOLUME>
191.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$