12004549
  -OEChem-05092413293D

 31 32  0     0  0  0  0  0  0999 V2000
    5.5039   -0.2381    0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    2.6387    1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    2.5124   -0.8466 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0610    1.6111   -1.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -1.0910   -0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -0.7455   -0.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.8135    0.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -0.0745   -0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    1.0861    0.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722    1.5755   -0.7424 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5608   -1.1484    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.0842   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -0.3168   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -1.4583    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.3645   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -2.0433    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937   -0.7783   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -0.5099    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -1.7600    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -2.0848   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.5628    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    0.7384   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -2.3751    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.9584    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -1.9639   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    0.1203   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -2.4239    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -2.0464   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327   -2.2823   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -2.8988   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    1.6141    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 21  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   3  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
12004549

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
113
54
116
50
124
76
66
115
13
73
63
85
56
111
81
120
19
119
87
35
80
30
61
103
65
100
3
98
114
16
123
90
110
32
68
93
18
105
53
74
41
28
79
96
11
104
51
82
48
88
102
71
64
70
10
112
58
97
77
49
27
34
107
55
101
59
4
39
95
91
122
46
52
60
108
106
45
5
67
99
92
118
86
62
24
78
25
89
94
44
17
21
121
6
42
75
43
8
26
83
47
2
33
40
72
36
14
12
37
109
20
15
23
22
69
38
29
117
9
31
84
7
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.84
12 -0.15
13 0.5
14 -0.05
15 0.22
16 -0.15
17 0.39
18 0.54
19 -0.14
2 -0.57
20 0.06
21 0.84
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
3 -0.52
31 0.37
4 -0.52
5 -0.45
6 -0.5
7 -0.66
8 -0.51
9 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 acceptor
1 9 donor
6 11 12 15 16 18 19 rings
6 7 8 9 13 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_CONFORMER_ID>
00B72CC500000001

> <PUBCHEM_MMFF94_ENERGY>
61.6693

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18334012770523253210
10595046 47 18411416236986724683
10615611 76 18339380590390207993
10670039 82 18201729414036285116
10912923 1 18409161117290024203
12107183 9 17763179142389377691
12236239 1 18341889693252101482
12390115 104 16987733299093157977
12596602 18 18040719173585557315
12616971 3 18335419045736851563
12633257 1 17676478450377534314
12644460 14 17749102284498376890
12788726 201 18053656160036495583
13167823 11 18410289199082613547
14341114 328 18411985758340088885
14386348 63 15574714677218523571
14739800 52 18129365155370687472
14849402 71 18262517117617817232
15475509 8 18339093575786263982
17834072 33 18335979848101305319
19377110 9 18411425029291266715
20715895 44 17763180237996980025
21033648 29 16370994213821175927
21065198 48 18409446973201779615
21503847 285 18336272245506747786
23557571 272 17418094308307552275
23559900 14 17559118661903253959
245318 6 17534920867797548148
34797466 226 16558750169349239977
38570 142 18043552658158219300
4409770 3 15744458016712344438
474 4 18260829293426075026
5104073 3 17895190073480189042
54446538 1 18411980260544547128

> <PUBCHEM_SHAPE_MULTIPOLES>
378.81
13.57
2.44
1.08
3.68
0.88
-0.05
2.48
-0.35
0.08
-0.12
-0.06
0.12
-3.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.514

> <PUBCHEM_SHAPE_VOLUME>
207.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$