101179
  -OEChem-12282218243D

 27 27  0     1  0  0  0  0  0999 V2000
    0.5017   -0.9262    1.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    1.6017   -0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510    1.8360    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -3.3179   -0.4254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    0.6287    0.8697 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -1.0024   -0.4561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    2.1554   -0.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -1.8701   -0.5223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8637   -1.4862    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.0008   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314   -1.2259    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    0.9226   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -0.3803    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    1.9435    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    1.1202   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.5724   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -2.0016   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588   -1.8106    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -3.6159    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -3.5682   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -1.2659   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.2237    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    0.7981   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -0.7753   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.6326    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    2.6890    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    2.5795   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  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
 10 12  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101179

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
75
42
76
24
56
16
78
38
57
32
50
62
72
55
11
8
82
85
15
49
27
83
74
67
7
34
21
14
58
64
59
52
13
35
80
68
71
63
6
5
47
18
69
84
40
39
41
31
60
3
73
26
53
37
45
70
48
30
25
46
4
77
79
65
10
44
54
12
33
2
66
20
9
29
28
81
61
43
36
23
19
51
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.33
11 0.57
12 0.08
13 0.36
14 0.04
15 0.66
19 0.36
2 -0.65
20 0.36
21 0.37
22 0.27
23 0.15
26 0.15
27 0.5
3 -0.57
4 -0.99
5 0.03
6 -0.73
7 -0.57
8 0.33
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 donor
3 2 3 15 anion
3 5 7 14 cation
5 5 7 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00018B3B00000001

> <PUBCHEM_MMFF94_ENERGY>
14.4426

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
12491281 212 18336267928895634850
13618510 140 18411135792738978604
14648413 74 17977388231216789763
15775835 57 18408327691602228256
1741750 31 18271805752560800706
18186145 218 18130514024414182798
18219364 16 18263643965904947061
20510252 161 18270965768368448355
20653085 51 18411992346825481602
20671657 1 18125163723408164007
21041028 32 16897371910736914655
21130352 189 17256803400192112071
21524375 3 18336263457513283667
22094290 62 18336260133556574314
23402539 116 18054499481085672679
23557571 272 17982173627911984254
2748010 2 18336272257827030655
305870 269 18334852780052989962
353137 74 18191572249956443159
7364860 26 18051413959426366743
8050 44 18337104562496960453
81228 2 18050007988860216026

> <PUBCHEM_SHAPE_MULTIPOLES>
271.16
5.36
2.92
0.92
2.72
1.11
-0.12
-4.17
-0.55
-0.35
0.37
-0.2
-0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.192

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$