11687376
  -OEChem-04262419213D

 25 26  0     0  0  0  0  0  0999 V2000
    2.3959    2.2732   -0.3631 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -0.4342   -0.2657 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -0.2020   -1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -1.7798    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    0.5604   -0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    0.2851    1.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    1.0545    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    0.0262    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    0.8035    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    0.5608   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    2.3092    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -1.3736    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.2587   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -2.1891    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -1.6354   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.0515    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421    1.6724    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    3.2493    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    1.4101   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288   -1.8314    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620    0.1660   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -3.2619    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -2.2777   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8127   -0.2870    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354    1.2476    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11687376

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.04
11 -0.11
12 -0.15
13 -0.15
14 -0.15
15 -0.15
18 0.15
19 0.42
2 1.58
20 0.15
21 0.15
22 0.15
23 0.15
24 0.42
25 0.42
3 -0.65
4 -0.65
5 -0.91
6 -0.98
7 -0.18
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 donor
1 6 donor
5 1 7 8 10 11 rings
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00B255D000000001

> <PUBCHEM_MMFF94_ENERGY>
28.9826

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.366

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18409445907785977268
11806522 49 18413387631702884304
12553582 1 18338519616650150722
14251717 144 18410290337116467580
14576447 43 18342171189460925838
15375462 189 18411987931482771139
15442244 35 18341055094980406585
15477762 27 18410573989731268108
15757776 16 18409445852294319650
16945 1 18335715905639844464
18186145 218 17675924292037479657
19422 9 18201723989550079645
20201158 50 18335420166470205755
20281475 54 18341332270915945081
20645477 70 18336819870853190487
20671657 53 18410575041787265628
21634736 98 18413109493662750142
22112679 90 17774461398473720024
221490 88 18263089958062938554
2255824 54 18339367465006808124
23402539 116 18265332807665802258
23402655 69 18335422335360053565
23598291 2 18272941517918267037
2748010 2 17975997654277333344
2838139 119 15864933074189784998
2871803 45 18335980878851031022
3323516 105 18261396688696923891
449060 23 18059583425378464918
58051976 378 18338515356338044244
581208 293 18411415159039539320
7364860 26 18342172314868990248
84936 182 17986395705102207088

> <PUBCHEM_SHAPE_MULTIPOLES>
294.69
7.26
2.4
0.88
7.07
0.26
0.06
-2.34
1.22
-2
-0.03
0.68
0.04
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.559

> <PUBCHEM_SHAPE_VOLUME>
172.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$