NMPC 722-Capsaicin (1548943)
  -OEChem-12012308513D

 49 49  0     0  0  0  0  0  0999 V2000
   -3.0720   -1.1978   -1.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    2.8332   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    3.4844    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -0.9878    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.7807   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -3.4137    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -2.9637    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -3.1597   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -0.8137   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -2.3597   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.6829   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -1.4139    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    0.4304    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.2414    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -1.0917    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.6898   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.6682   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.5683    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    2.4221   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    2.3217    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    2.7488    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    2.4571   -2.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -3.2152   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.7056   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -3.0305    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -4.4962    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -2.5400    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -4.0354    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -3.5994    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391   -3.6413   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -1.2656   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.7349   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.0453    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    0.6149    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.7198   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.4861    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -0.6796   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -2.1690    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.6446    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.2064    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665    1.1305   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.8952   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.3881   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    1.2398    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    2.5685    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    3.6089    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    2.8663   -3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.9009   -2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.3694   -2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 46  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1548943

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.29
11 0.57
12 -0.29
13 0.44
14 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
3 -0.53
32 0.15
33 0.15
36 0.37
4 -0.73
43 0.15
44 0.15
45 0.15
46 0.45
7 0.14
8 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 9 15 16 hydrophobe
5 5 6 7 8 10 hydrophobe
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0017A28F00000003

> <PUBCHEM_MMFF94_ENERGY>
38.9222

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10454371 7 18198083516016544652
10670039 82 18337403656273876334
1100329 8 18342184400943715843
11513181 2 17772761704411663310
12156800 1 16592755787616024334
128993 33 17121706414755378323
13122387 1 17186726013721449914
13615921 28 18058171819920295031
13773456 30 17396684403649704604
14081887 123 18272363123483833274
14117953 113 18192154789403271692
14840074 17 18043840643624985068
19930381 70 16608292685701878960
20600515 1 18337965574732903118
20765182 5 18410300220369141246
20771845 171 17174906749851266863
20905425 154 17622461848738017143
238 59 16605455958776477503
469060 322 18113626663835627506
5282940 2 17827662540215273564
70634741 139 15812876962066343468

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
7.14
5.31
1.75
11.15
0.75
0.73
3.38
-0.19
-1.78
0.26
-1.03
-1.84
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.085

> <PUBCHEM_SHAPE_VOLUME>
255.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
