8430
  -OEChem-04192403113D

 53 52  0     0  0  0  0  0  0999 V2000
   -3.4847   -1.6964   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631    3.7104    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788   -2.4930    0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830    0.0337   -0.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    0.1592    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -0.5763   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.4920   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    0.1074    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574    0.2830    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -0.5945   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6427   -0.3673   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    0.1644   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8816    0.3873    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1666   -0.2814   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -0.5943   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551    1.3367    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729   -0.5693   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4008    0.4467    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    2.4659   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5914   -1.4301    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    0.2041    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    1.1950   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.6521   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -1.6017    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5147    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -0.5738   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    1.1285   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    0.2062    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    1.3166   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    0.3239    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.6000    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.7324   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6306   -0.3885   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894   -1.4080    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    1.1386   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.3116    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818    0.4246    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    1.4233   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985   -1.3223    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1838   -0.2997   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350    1.4780    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630    1.3834    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302   -1.1981   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    0.2154   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4304    0.4525    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3080   -0.0473   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4160    1.4838   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    2.4774   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081    2.3759   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6994   -0.8510    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5624   -1.8608    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    4.4064   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457   -3.0240    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  1  0  0  0  0
  2 52  1  0  0  0  0
  3 20  1  0  0  0  0
  3 53  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8430

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
49
116
161
118
6
133
36
83
153
87
27
79
145
174
22
168
51
122
132
176
66
98
131
70
18
57
90
107
61
175
125
110
150
114
119
82
10
105
94
15
35
37
3
91
81
138
127
46
29
115
95
7
47
146
69
147
149
9
171
148
135
45
34
112
25
21
88
60
178
96
19
31
39
109
65
165
140
139
154
129
144
64
101
30
76
33
103
14
28
160
142
92
54
181
155
48
12
102
71
67
17
121
80
4
63
68
137
85
38
141
32
89
56
77
162
78
20
40
43
169
126
99
5
84
120
53
117
173
136
59
157
16
128
156
8
152
44
143
72
163
100
164
13
123
113
75
177
50
97
172
106
23
166
159
130
24
26
74
42
180
2
73
86
104
58
167
11
111
179
158
52
55
93
124
41
108
151
134
170

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.06
15 0.57
16 0.3
17 0.3
19 0.28
2 -0.68
20 0.28
3 -0.68
4 -0.66
52 0.4
53 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000020EE00000001

> <PUBCHEM_MMFF94_ENERGY>
12.9036

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18413107234177935272
10299344 5 18113335315456980210
11315181 36 18040715870671102165
12082328 90 18409446969064918742
12091667 2 18272649056457131999
13073987 5 18335702698315040707
13885169 127 18410012126742247746
14251764 18 17821726139899020282
14251764 46 18114179752354278607
14428016 248 17967821557581643428
14729087 3 18341610387476591788
14933364 13 18342175562206975340
17093844 174 18410291402094407193
20281389 69 18343862225696874712
21150785 3 16660641878168649106
21315763 28 18408323311199660612
21792961 116 17704073963426071242
22224240 67 17022618698466420970
23521765 1 18341894104689708782
33684 2 18334293176253528070
59567204 34 18270962345190765168
67123 10 18333732447156725998
8209 1 18273214210340601742

> <PUBCHEM_SHAPE_MULTIPOLES>
389
30.56
2.11
0.77
70.72
1.84
0.01
1.21
2.6
-7.18
0.18
-0.52
-0.14
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.29

> <PUBCHEM_SHAPE_VOLUME>
245.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$