4004
  -OEChem-04192408523D

 38 37  0     1  0  0  0  0  0999 V2000
   -0.2651   -1.3531   -0.9465 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -3.4034   -0.4080 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -1.6567   -0.1353 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    1.8140    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    0.2019   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -0.4268   -0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -1.2385    1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    1.7614   -1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -1.1382    0.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.2019   -0.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7410    0.5446   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    1.3305   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -0.2513    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    2.9138    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   -0.4396    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    3.3273    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    0.1715   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.3317   -2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -2.0278    2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    0.0620    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    0.4042   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    1.6022   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    3.7536   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    2.6106   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.2966    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -1.5112    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    4.1677    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    3.6166    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    2.4913    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151   -0.2968    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.2470   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901    0.0524   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    0.7010   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -0.9840   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -0.6045   -2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -1.4079    3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -2.4017    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -2.8665    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4004

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.48
10 0.29
11 0.06
12 0.66
13 0.66
14 0.28
15 0.28
18 0.28
19 0.28
2 -0.68
3 1.47
4 -0.43
5 -0.43
6 -0.55
7 -0.55
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
1 9 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000FA400000001

> <PUBCHEM_MMFF94_ENERGY>
16.3375

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18412254056663175290
11315181 36 18408037421434263668
12788726 201 18200298945160683451
17844677 252 18202569484623738268
200 152 17822004354800504110
20871999 31 17531793757901375519
21041028 32 18192450768647954051
2306618 200 17275105033044540043
23402539 116 18342729715798193749
23526113 38 17828474001266094745
23557571 272 18411419552670075918
23558518 356 18336838476467290030
23559900 14 18264192764294549388
394222 165 17100842168744187217
59755656 520 18197779890717179332
81228 2 18334298651767046821

> <PUBCHEM_SHAPE_MULTIPOLES>
367.34
9.03
3.51
1.71
20.01
1.74
0.51
-2.12
-0.68
-5.82
1.34
-1.81
-0.12
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.241

> <PUBCHEM_SHAPE_VOLUME>
239.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$