NMPC 1454-Rosmarinic acid (5281792)
  -OEChem-12162310543D

 42 43  0     1  0  0  0  0  0999 V2000
    0.9792   -1.1027   -0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -4.0743    0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    3.6377   -0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    3.6203    1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -3.6967   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -2.4360    1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    0.5661    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067    2.0029   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.2373   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -1.7990   -0.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8547    0.0644   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    1.2592   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    0.0397    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -3.2672   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    2.4616   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    1.2420    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    2.4530    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -1.5323    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -0.1549    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -0.7027   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.9087    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659   -0.1519    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    0.5652   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174    0.5716    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    1.2883   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882    1.2916   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -1.9585   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -1.0833   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -1.6722    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.2620   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.8985    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    1.2207    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677    0.0724   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -1.6864    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -0.7086    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.5761   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512    1.8418   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -5.0234    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    3.4495   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204    3.4199    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6766    1.1169    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9751    2.4366   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 17  1  0  0  0  0
  4 40  1  0  0  0  0
  5 14  2  0  0  0  0
  6 18  2  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8 26  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281792

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.43
10 0.34
11 -0.14
12 -0.15
13 -0.15
14 0.66
15 0.08
16 -0.15
17 0.08
18 0.71
19 0.03
2 -0.65
20 -0.14
21 -0.18
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 0.08
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
39 0.45
4 -0.53
40 0.45
41 0.45
42 0.45
5 -0.57
6 -0.57
7 -0.53
8 -0.53
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 2 5 14 anion
6 11 12 13 15 16 17 rings
6 19 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
180

> <PUBCHEM_CONFORMER_ID>
0050980000000001

> <PUBCHEM_MMFF94_ENERGY>
65.1784

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.814

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17169276034271201739
10319926 262 17167866369805666395
10411042 1 17834677089784516310
10673678 19 18272373070538413139
10675989 125 18059576927404884824
10835480 77 18336263441193153597
11135609 127 18269542876242970605
11200772 71 17845075429019571199
12107183 9 18264191674026581752
12422481 6 17748818639867005780
12730499 353 18336837411157261915
12769317 202 18413102866390847984
13402501 40 18333447651105374052
13878862 14 18188756258954214847
13955234 65 18336829676026975578
14251764 30 8646500630128525888
14251764 75 18265619968931598272
14461889 52 18187374263628947835
14556957 393 17274258332505090977
15183329 4 16272210795464551505
16120349 189 18265047123462944868
17810953 82 18410013273541077556
17844677 252 18194407689256020431
19427546 62 18411702080014318895
1979834 28 18260555519151646637
20157964 124 18412544284609031719
20715895 44 18411134749388837032
21033648 29 18040158434864884228
21033650 10 15051747360936448235
21315763 76 18343018891303509073
2132832 1 17913771617999695794
21452121 103 18260545584945180882
21475661 188 18261110815995260500
21859007 373 17096915872756119959
22122407 14 18198072391639940609
22849339 104 15267049402939523317
22950370 63 8934737616435223294
23559900 14 18338518525797549010
2748736 6 18342167912179670704
2838139 119 18411692188519182101
2916195 48 18333731325700776531
34797466 226 18060426785689581087
376196 1 18409731806964806922
474 4 18412547630378239626
5109719 28 18335996362640903465
543368 44 18060136553401134625
7970288 3 8430052953039075608

> <PUBCHEM_SHAPE_MULTIPOLES>
488.11
17.28
4.25
1.18
22.17
1.53
0.03
-15.49
2.55
-7.35
-0.26
0.77
-0.13
1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.858

> <PUBCHEM_SHAPE_VOLUME>
267.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
