NMPC 1179-Kampf-3-O-rhamnoglucoside (25245356)
  -OEChem-12162302003D

 73 77  0     1  0  0  0  0  0999 V2000
   -5.9511   -0.6841   -0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -0.5265   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549    0.9175   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -0.7201    1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8051    2.1698   -0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3967   -0.6187    0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403   -4.1249    0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359   -2.9828   -2.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638    2.7298    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183   -1.8176    1.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -3.3922   -0.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.4289   -0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -2.2609    1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -2.6324    1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    3.7058    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    4.5385   -0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8178    1.1975    0.2991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2554   -0.1481   -0.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4138   -3.2386   -0.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1766   -2.2669   -1.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4619    1.6265   -0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1295   -1.1790   -0.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6174   -2.4819    0.9461 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2339   -1.1800   -1.5560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4419    0.4908   -0.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7382   -1.4241    0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5006   -2.4952   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -0.1106   -2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.2706    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    0.4104   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -0.6288    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    0.6415   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -1.1548    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    0.9334    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    1.1637   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358   -0.8621    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -1.3863    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    1.8785    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    2.3533    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.2974   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209    3.2469    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    3.1912   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    3.6659   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7954    1.1630    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5539   -0.0191   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -3.8555   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0130   -1.8227   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670    1.9741   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8925   -1.3931    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -3.1682    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -1.6181   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    0.2944    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -1.9321   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6819   -2.3469   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3858   -2.9465   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6969    0.4216   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    0.6383   -2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -0.5380   -3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8365    2.2364   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1386   -0.7495    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324   -4.7219    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -3.3812   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8659    2.4430    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -1.0668    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    2.1548   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689   -4.2206   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   -1.4909    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    2.0368    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.9332   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -2.8937    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    3.5079   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    3.3092    2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    4.7134   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 59  1  0  0  0  0
  6 18  1  0  0  0  0
  6 60  1  0  0  0  0
  7 19  1  0  0  0  0
  7 61  1  0  0  0  0
  8 20  1  0  0  0  0
  8 62  1  0  0  0  0
  9 21  1  0  0  0  0
  9 63  1  0  0  0  0
 10 23  1  0  0  0  0
 10 64  1  0  0  0  0
 11 27  1  0  0  0  0
 11 66  1  0  0  0  0
 12 32  1  0  0  0  0
 12 34  1  0  0  0  0
 13 33  2  0  0  0  0
 14 37  1  0  0  0  0
 14 70  1  0  0  0  0
 15 41  1  0  0  0  0
 15 72  1  0  0  0  0
 16 43  1  0  0  0  0
 16 73  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 28  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 37  2  0  0  0  0
 32 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 68  1  0  0  0  0
 40 42  2  0  0  0  0
 40 69  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25245356

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.56
10 -0.68
11 -0.68
12 -0.16
13 -0.57
14 -0.53
15 -0.53
16 -0.53
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
25 0.56
26 0.56
27 0.28
29 0.09
3 -0.36
30 0.08
31 0.09
32 0.08
33 0.47
34 0.05
35 -0.15
36 -0.15
37 0.08
38 0.03
39 -0.15
4 -0.36
40 -0.15
41 0.08
42 -0.15
43 0.08
5 -0.68
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.4
67 0.15
68 0.15
69 0.15
7 -0.68
70 0.45
71 0.15
72 0.45
73 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
28
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 13 acceptor
1 14 donor
1 15 donor
1 16 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 17 18 21 22 25 rings
6 12 29 31 32 33 34 rings
6 2 19 20 23 24 26 rings
6 30 31 32 35 36 37 rings
6 38 39 40 41 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
68

> <PUBCHEM_CONFORMER_ID>
018136AC00000005

> <PUBCHEM_MMFF94_ENERGY>
143.3848

> <PUBCHEM_FEATURE_SELFOVERLAP>
142.293

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18336547230587778163
10580692 12 18341895191131785819
10677351 14 18411699903377542615
11007060 377 18261678172991478987
11093857 5 17459483319123025563
12440610 7 18117844523884592146
12741549 16 17702650044645090530
13383665 225 18042697284676162652
13533116 47 18413669127780261912
13540713 4 18116166630475345058
1361 4 18268425922890746975
13617811 41 17530970202317724540
13782708 43 18410570682838786399
14068700 675 18198061383332727832
14118638 360 18271243949543203205
15183329 4 18340210696057286067
15439362 3 18336547226872825440
1577012 14 18342736356424593229
15840311 113 18333168358963579917
20771845 65 17917709051428552696
20775438 99 18265038314659607078
21130935 74 18411979196210523851
22311459 1 18263360291905305923
23559900 14 18334577949891482216
24771293 8 18115582798481023397
24771750 20 18333739039599197142
249057 25 17918000438694150977
4073 2 18115025337611214371
4093350 32 17988925591547884756
44317340 157 18412542132682944429
4625314 4 18409727332225348301
513532 50 18412828014913376716
9831232 110 18272371919339966159
9962374 69 18410848859059294698

> <PUBCHEM_SHAPE_MULTIPOLES>
791.01
25.55
4.93
1.47
49.67
1.32
0.18
-3.48
5.4
-9.92
-0.21
-3
-0.19
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1725.579

> <PUBCHEM_SHAPE_VOLUME>
422.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
