NMPC 1483-shyobunol (520758)
  -OEChem-12162311043D

 42 42  0     1  0  0  0  0  0999 V2000
   -0.8267   -2.3127    0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    0.9670    0.3771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6891   -0.0787    0.5378 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8255   -0.5553    0.5257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5560   -0.9369   -0.0556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350    1.7938    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    1.4158    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.4247   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.3368    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -1.4370   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    1.3539   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    0.3349    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -0.1146   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.7945    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -1.8768   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    2.3290   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -0.3084    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -0.7881    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -0.8242   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    2.8675    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713    1.6534    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    2.0183    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    1.7321   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -1.4960    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    0.8589    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    1.0521    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    2.4154    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    0.8701   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095    0.2193    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352   -0.0593    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    1.4028    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -0.6883   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -0.3992   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.9468   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -2.4195    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -0.9757    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -2.1038    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -2.6417    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -2.5116   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -1.6326   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    2.5671   -2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    2.9273   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 35  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520758

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.28
11 -0.29
14 0.14
15 -0.3
16 -0.3
2 0.14
28 0.15
35 0.4
39 0.15
4 0.14
40 0.15
41 0.15
42 0.15
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 16 hydrophobe
3 8 12 13 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0007F23600000001

> <PUBCHEM_MMFF94_ENERGY>
51.4881

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18266468602797408775
10922523 26 18339073788180977445
10980938 120 18342746255754167011
11031198 65 18339652255719181837
12423570 1 13797823231752542032
12592029 89 17968105286735636864
13140716 1 16970826477358719483
13380535 21 18192445266694841715
13380535 220 18123482582935035956
13380535 76 18269825579042277330
13380536 305 18261406528361555815
14181834 199 18340192051419443190
14761567 1 18198068168900617377
14817 1 9107262492697544596
15219459 52 18408046207961483138
15490181 7 17623006115799887546
15775835 57 18059573628684695601
15852999 172 18050533486846093587
16945 1 18336259154013964960
18186145 218 18333731291351691495
19786989 88 17896320392655236149
20511035 2 18268704081772474458
20559304 39 18131637759488592977
20600515 1 18338237042705280658
20645476 183 17464819356743041892
20645477 70 18271517633649653663
20671657 1 18337113474432507412
20671657 53 18115590327088453830
21130352 189 18187074014743010974
21501502 16 18265897032897670695
21524375 3 17755022234942517804
21947302 44 18334579074508372971
22112679 90 17844830112655041697
2255824 54 18334301950223023299
2334 1 18413108333900351913
23388829 49 18270676463608289218
23402539 116 18195520390359662430
23419403 2 17835476559027379016
23532345 88 18334285496334967103
23557571 272 15410890756553313731
2748010 2 18266168435811874065
3071541 158 18261670372449855380
5845 1 17840315419422141786
6049 1 17385724677891771173
7364860 26 18202847651694669024
81228 2 17762064237556192186

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.2
2.48
1.36
4.35
0.01
-0.44
0.52
-0.01
-2.04
-0.29
-0.35
-0.32
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.848

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
