23208897
  -OEChem-10221913473D

 37 36  0     1  0  0  0  0  0999 V2000
   -0.8330    3.5794   -0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.7572   -1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.9457    1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.4108    0.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527   -2.8056    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388   -2.1428   -0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.7886    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    1.2376   -0.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5229   -0.6176   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.0134    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -2.4390   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425   -0.7080    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.2375   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.6494    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -0.9322   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.9473    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.8287    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    1.5069   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    1.2182   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.6716   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -1.3497    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -0.9200    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.3054   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -0.0168    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -2.5330   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -3.1471    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -0.2990    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -1.6664    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.0267   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.2797   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237   -1.5975    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -2.9076    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8815   -3.7355   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3349   -2.1698   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    4.4930   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -1.2595   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -2.7806    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  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
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23208897

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
11 0.27
12 0.06
13 0.57
14 0.66
16 0.27
2 -0.57
24 0.37
3 -0.57
33 0.36
34 0.36
35 0.5
36 0.36
37 0.36
4 -0.73
5 -0.99
6 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 3 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
016223C100000001

> <PUBCHEM_MMFF94_ENERGY>
6.8331

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
11056379 131 18267874874143340630
13533116 47 18051979418595867483
13631057 29 18337107874497189378
13955234 65 17764314238337970705
1420 369 18410575097611992434
14251731 5 18410008866566820339
15042514 8 18339928095809543985
15342816 4 18340220681412943380
17539 30 18264761082788441901
20388580 30 18188212103640419895
20645477 70 18048589624078440335
20671657 53 18339364183946835737
20871998 22 18339918337554462649
21426921 1 18265614273820430748
2255824 54 17978516661038730949
23402539 116 18336263444739015174
23526113 38 17895757447154881873
23557571 272 17986670368539860244
23559900 14 18339347562439640456
314194 84 18267588090339547719
3421961 26 18268427022143132211
77188 2 18411136982629802189
7970288 3 18410572911547972463

> <PUBCHEM_SHAPE_MULTIPOLES>
296.72
10.59
3.84
0.86
3.37
2.23
-0.02
-16.05
0.36
-2.4
0.3
0.26
0.36
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.477

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$