NMPC 388-4-(3,4-Dihydroxy-2-oxo-butylamino)-benzonitrile (582959)
  -OEChem-10152314553D

 28 28  0     1  0  0  0  0  0999 V2000
   -5.1830   -0.4638    0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -1.6653   -0.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    1.2357   -1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -0.7651   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.6893   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043    0.3154    0.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4383    0.1447    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -0.5160    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -0.4725   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    1.5787   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    0.7856    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -1.4126   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    1.0845    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -1.1138   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.1348   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    0.4406   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    0.5761    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.0416   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.4141    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -1.6847   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0403    2.1449    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    2.2363   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    1.5559    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -2.3926   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    2.0620    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -1.8645   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -1.2060    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416    0.6515   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  3  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
582959

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
227
101
68
66
43
172
202
9
64
127
175
73
164
126
171
2
79
116
226
135
65
58
166
41
147
192
50
200
194
6
134
37
186
178
62
181
44
145
23
38
207
225
32
183
63
4
142
14
160
179
59
121
201
184
215
124
5
165
30
84
74
206
151
167
218
45
76
180
26
198
18
213
13
133
159
82
199
193
25
89
110
204
93
156
91
102
214
152
94
67
40
107
88
187
69
136
228
140
150
170
168
115
27
103
19
148
197
155
46
78
21
162
72
97
35
105
70
39
224
153
100
8
80
190
28
108
17
118
131
182
24
210
158
86
29
188
220
61
87
216
174
34
209
47
15
111
54
221
31
177
139
143
109
112
211
128
51
75
219
113
48
92
85
7
191
195
138
120
114
36
119
52
96
98
157
196
56
122
141
144
149
208
3
176
129
132
16
83
117
189
104
229
185
95
71
169
57
53
106
173
81
10
55
22
146
20
11
161
222
223
203
77
90
99
154
49
130
42
137
123
60
33
163
12
217
212
125
205

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.07
16 0.48
2 -0.57
20 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 -0.68
4 -0.87
5 -0.56
6 0.34
7 0.43
8 0.45
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0008E52F00000001

> <PUBCHEM_MMFF94_ENERGY>
34.4915

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.688

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334855000793480269
11089746 13 16988837285723311184
11401426 45 18202002144612029098
11471102 20 18201439151730092166
12236239 1 16630531721512295274
12500047 106 18410008857792464347
12507557 5 18343305898139983841
14123255 352 18186796967909400029
15375358 24 18412546491900656738
17834072 33 17703787037386808206
17834076 25 17918277553841023610
18186145 218 18342181042210809195
19489759 90 17312822680345767649
200 152 17203610376038078443
20281389 69 18261110790289150040
20645477 56 18408885140203326537
20645477 70 18059019380272180510
21709351 56 18341889744686013020
220451 1 14117524237715207388
231179 274 18408886222245019174
23402539 116 18040711485287946972
23402655 69 18202563956066826988
23559900 14 18343587305146491966
2916195 48 18114179761223801112
300161 21 18411694387816841466
3545911 37 18272092707657396011
4028521 119 18334571296781724309
4072396 5 18342728591076191042
4214541 1 18412546518044727683
42788 4 18409732872152800944
5104073 3 18335709278109720627
542803 24 17167585990166798644

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
12.57
1.43
0.81
1.18
0.13
0.16
-3.38
0.56
-0.43
0.17
-0.69
-0.15
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.207

> <PUBCHEM_SHAPE_VOLUME>
171.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
