71920
  -OEChem-04262410423D

 36 35  0     1  0  0  0  0  0999 V2000
   -0.5117   -2.3528    0.0329 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.6209   -1.4507   -0.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.1736    0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    1.4657    1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -3.2161   -0.9856 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1279   -2.9816    1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    2.6219   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.0886   -0.0505 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3912    0.1631   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    0.2745    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    1.7912   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    2.1255    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -0.5575    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    0.7352    0.2300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0522   -0.2662   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    1.7327   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    0.7642   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -0.5452   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -0.5856    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    0.9164    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -0.0364    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    2.3666   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    2.4558   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    1.0310   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    2.5852   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    1.6611    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    2.8844    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.1671    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.1288    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    0.2240    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    0.2621   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -0.8289   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.2274   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    2.3352   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    0.8185    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    3.0583    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
71920

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
139
111
96
49
142
32
140
78
148
145
14
147
73
11
144
25
134
30
3
138
24
53
40
101
57
46
108
102
8
120
146
109
69
4
71
126
81
97
42
15
143
66
135
128
51
129
47
127
22
121
132
62
27
94
112
116
83
20
58
9
92
12
100
18
130
48
113
61
77
43
85
2
82
6
115
117
50
67
21
119
88
87
17
104
33
99
133
137
110
28
141
16
91
107
5
34
105
80
84
93
26
72
68
103
122
118
79
41
124
136
31
39
63
106
123
52
125
56
114
60
35
131
19
98
55
70
45
86
7
38
36
74
90
76
10
95
59
64
75
29
44
13
89
54
65
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.44
10 0.5
11 0.5
12 0.5
13 0.28
14 0.28
15 0.28
16 0.28
2 -0.55
3 -0.55
35 0.4
36 0.4
4 -0.68
5 -0.95
6 -0.95
7 -0.68
8 -1.01
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000118F000000001

> <PUBCHEM_MMFF94_ENERGY>
35.1509

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18335422374004112102
12500047 106 18411701032305393204
12788726 201 18119806073634136186
12841375 25 9871456630391456667
13294875 104 18340476773607915442
13618510 140 18340772554698806001
14123255 52 18410292476110654677
14250199 8 17912088252954690405
15775835 57 18333449846002051368
1741750 31 18413671318033942451
17834072 32 18408609183801422068
1798214 55 18412826854544355657
18186145 218 18129675109610463646
18219364 16 18339094721645915081
20510252 161 18194689391080345634
20605781 55 18411703175224951119
20621476 13 17829881036800707573
20645477 56 18200042870435997002
20671657 1 18121501254592465103
20671657 53 12895347789640327219
21524375 3 18409727348471722671
22182937 141 18270973447949373737
2306618 200 17701274752334144922
23557571 272 17913504702824916310
23558518 356 18334574680652165686
23590187 32 18335989730583852108
305870 269 18334010553861270458
43658 37 18340199692440725141
474 4 18338233739679984777
7364860 26 18051410660960094127
81228 2 18048611604961483955
84936 182 18197212538664931137

> <PUBCHEM_SHAPE_MULTIPOLES>
292.93
7.78
3.52
1.1
1.81
1.86
-0.07
-7.91
0.49
-2.48
-0.03
0.33
0.08
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.467

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$