6180
  -OEChem-04232402233D

 25 24  0     1  0  0  0  0  0999 V2000
   -3.2162   -1.2157    0.6148 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    2.1282   -1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    2.8867    0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -1.3159    1.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -0.2120   -0.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    0.6233    0.5208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7361   -0.0932    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.3760   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    1.9916   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -1.1144    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401   -1.8764   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -1.4263   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    0.8160    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.5281    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -1.0359    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    0.5570   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.0171   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -0.1449   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -2.4013   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.6047   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -1.1912   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -2.0396   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704   -0.4544   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -1.9300   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    3.0136   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6180

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.57
11 0.06
12 0.23
18 0.37
2 -0.65
25 0.5
3 -0.57
4 -0.57
5 -0.73
6 0.36
8 0.23
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000182400000001

> <PUBCHEM_MMFF94_ENERGY>
17.74

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17832426771032129101
11322862 65 17476658476669462807
15477762 27 18269271425546004815
18410436 195 18410004451203179673
20339313 130 18339369651234715779
20361792 2 18410865343059296323
20645477 70 18266738176900257935
20653085 51 12901842579119372266
20671657 53 18335131003881986347
20708731 107 18191874633039451631
20711985 344 18121506756107753395
20871998 184 17760675584319225904
20871998 22 18342458127488337242
22112679 90 17984456037778168577
23419403 2 17902468797322107396
23557571 272 18338227168480112386
23598291 2 18200610180219021731
3086196 2 18119508961155962578
449060 23 18272099248782318090
58734985 102 18335995254053699844
7364860 26 18125722533039238841
81228 2 18192434060792655937
81539 233 17900819658502381684

> <PUBCHEM_SHAPE_MULTIPOLES>
228.21
5.34
2.7
1.18
4.96
1.98
0.09
-5.23
1
-1.18
0.46
-0.12
-0.12
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.793

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$