67427
  -OEChem-06042102363D

 31 30  0     1  0  0  0  0  0999 V2000
    2.2632    1.8136    1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    2.9810   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -1.9266   -1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.4475    0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -0.0693    0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386   -0.3335    1.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.5665   -1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.2709   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.5464   -0.5680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6641    0.2575    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.0643   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    1.9096    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.6043    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -2.4560    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529   -0.3110    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    1.0315   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -0.6966   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    0.5402   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    1.2302    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -0.4858    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -1.0465   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.6928   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.2987    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -3.4269    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -1.9586    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -2.6174    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    2.6950    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -0.1627    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2064   -0.5203    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437   -0.7434   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -0.5895   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67427

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
24
73
49
33
74
23
83
67
12
68
9
87
45
31
55
38
94
64
6
69
48
57
51
35
50
20
15
70
77
90
7
53
42
81
26
82
97
63
93
14
89
40
52
58
41
60
30
80
86
3
8
43
17
71
19
56
36
96
34
2
88
78
76
10
25
21
54
29
5
65
66
75
72
13
85
79
92
44
47
46
84
39
27
18
16
59
28
22
61
4
95
11
37
91
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
11 0.25
12 0.66
13 0.57
14 0.06
15 0.55
2 -0.57
23 0.37
27 0.5
28 0.4
29 0.4
3 -0.57
30 0.4
31 0.4
4 -0.73
5 -0.7
6 -0.85
7 -0.85
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
1 7 donor
3 1 2 12 anion
4 5 6 7 15 cation

> <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>
0001076300000001

> <PUBCHEM_MMFF94_ENERGY>
27.8953

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18410012101173112041
12824470 246 17461433621138690554
13533116 47 18408326601387339163
13955234 65 18262244429299759928
14251764 30 17130441073399205366
14252887 29 17749391498426048801
18186145 218 18412549838186309877
20339313 130 18341334401050990364
20369508 70 18333729100359428658
20559304 39 17775290456189870176
20645477 70 18410008858071935535
20671657 53 18334857160634496435
20871998 22 18269553841320760142
22169311 21 18114741646373304171
2255824 54 18410859892824633350
23532345 12 17917154901177422049
31174 14 18410008857702722389
312423 11 18270415940041445073
6049 1 17894620440441688381
7364860 26 18343302604364128740
81228 2 17621028764834383380
94968 8 18114186293927216994
9841814 1 18335980891978623570

> <PUBCHEM_SHAPE_MULTIPOLES>
271.16
9.06
2.44
1.17
14.06
0.83
-0.07
-4.61
-1.35
-4.2
-0.37
-0.1
-0.15
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.299

> <PUBCHEM_SHAPE_VOLUME>
163.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
