81537
  -OEChem-08092309373D

 38 37  0     0  0  0  0  0  0999 V2000
    0.1908   -1.1440   -1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -1.0058    1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -0.8580    1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    1.0841   -1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395    2.2581   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    3.6205    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -2.5015   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -2.5119   -0.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    0.1149    0.6051 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    0.3153   -0.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060    3.4064   -0.7102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.9827    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.8325   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -1.2556    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -2.1077   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -1.5460    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -0.7579    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864    1.4647    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    1.1781   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    2.5018    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    2.5596    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -4.0123   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -2.9460    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -2.5605   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -1.4057   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -1.9116    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.4078   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   -2.8889   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -3.3120    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357    0.2963    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    0.3103   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    1.1525    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    1.8546   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    2.9108    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460    2.3635    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    3.5972   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748    4.3039   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006    2.9852   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 21  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81537

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
105
33
73
35
36
15
113
41
86
106
40
42
16
121
94
98
74
78
89
6
122
108
109
79
23
80
130
112
71
93
104
31
4
103
97
68
76
20
136
12
82
131
116
90
85
67
92
56
101
124
133
129
135
81
55
45
30
27
115
64
51
24
75
110
26
66
14
95
9
70
119
48
62
128
25
47
19
38
10
18
134
50
111
60
100
84
39
83
126
53
114
120
87
127
2
125
65
132
91
43
22
32
118
61
52
69
58
117
28
3
21
44
46
102
137
49
5
34
11
72
63
88
77
13
107
54
37
123
17
96
8
57
29
99
59
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.73
11 -0.99
12 0.36
13 0.36
14 0.36
15 0.57
16 0.57
17 0.57
18 0.36
19 0.57
2 -0.57
20 0.33
21 0.66
28 0.37
29 0.37
3 -0.57
30 0.37
31 0.37
36 0.36
37 0.36
38 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.73
8 -0.73
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 11 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
3 5 6 21 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
16

> <PUBCHEM_CONFORMER_ID>
00013E8100000001

> <PUBCHEM_MMFF94_ENERGY>
29.6997

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.035

> <PUBCHEM_SHAPE_FINGERPRINT>
12100795 323 18335977670416015748
12596602 18 14274327781322366807
12633257 1 18116142281893942544
133061 13 18262216894138571981
13590594 115 16682047934726230491
14251764 38 18411131433557916265
14848178 96 18340204068701059425
14957384 54 18408879646740188898
16760501 71 18339936913778628585
17834072 32 18411420596383519179
17868525 174 18191017899002562194
20398071 114 18263640667597118533
20621476 13 18339926991744492566
21095088 737 18055902432310582007
21315764 268 18335419037263007055
21388113 180 18411419513946700677
21475661 188 18410007698013735094
21864079 5 18340483490862952078
23559900 14 18196937664895108014
325973 47 18339363075197589736
4742675 86 18120909923231369556
5312510 48 18122905318478641957
54672768 99 18412543202182646056

> <PUBCHEM_SHAPE_MULTIPOLES>
372.05
11.05
4.55
1.08
1.9
2.5
-0.08
9.87
-0.16
-0.17
-0.01
0.23
-0.11
1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.927

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
