15555221
  -OEChem-04192400333D

 80 79  0     0  0  0  0  0  0999 V2000
    1.1583    3.1606    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -3.7540    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    0.9228   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.0668    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    2.7828    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -4.0982    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    3.3664    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435   -2.3067    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.3931    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -1.4038    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    1.4169    2.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -2.8983   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    1.2735    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -2.1598   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    2.5539    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -3.3218   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    0.8787    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.7584   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    4.7883    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -1.9851    2.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    0.1879    2.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -3.1959   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    0.7725    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -0.0479   -3.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7959   -0.3122    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    0.8354   -4.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748   -1.6720    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2944   -0.2301    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    1.2344   -3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    1.5103   -5.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    4.0728    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    2.3863   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -4.0130    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -4.4048    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.6505   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.6919   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    0.3977    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    0.2477    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    3.6049    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    1.9220    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -5.1661    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -3.9370    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    2.6721   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -1.7588   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    0.5453    2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    2.2284    2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -2.7673   -2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.0748   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.4212    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -3.1338   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    1.6461    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -0.0428    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   -0.1652   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -0.8338   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869    5.4336   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    4.8862    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    5.1602    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -0.9327    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -2.5598    3.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -2.2554    3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -0.7150    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    0.0532    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783    0.2262    3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -3.4395   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -4.0539    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -2.3222    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350    1.7033    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -0.3080   -3.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490   -2.4205    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209   -1.9454   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -1.7493    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7628   -0.4965   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6537   -0.9212    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6384    0.7741    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.2209   -4.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    0.5693   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899    2.2504   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    2.5976   -5.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    1.2068   -5.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    1.2525   -6.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 18  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 23  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 24  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 25  2  0  0  0  0
 23 67  1  0  0  0  0
 24 26  2  0  0  0  0
 24 68  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15555221

> <PUBCHEM_CONFORMER_RMSD>
1.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 0.14
10 -0.29
11 -0.28
12 -0.28
13 0.14
14 0.14
15 -0.29
16 -0.29
17 0.14
18 0.14
19 0.14
2 0.14
20 0.14
21 0.14
22 0.14
23 -0.29
24 -0.29
25 -0.28
26 -0.28
27 0.14
28 0.14
29 0.14
3 0.14
30 0.14
4 0.14
43 0.15
44 0.15
49 0.15
5 0.14
50 0.15
6 0.14
67 0.15
68 0.15
7 -0.28
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 19 hydrophobe
1 20 hydrophobe
1 21 hydrophobe
1 22 hydrophobe
3 25 27 28 hydrophobe
3 26 29 30 hydrophobe
4 1 5 7 15 hydrophobe
4 11 13 17 23 hydrophobe
4 12 14 18 24 hydrophobe
4 2 6 8 16 hydrophobe
4 3 4 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00ED5A9500000001

> <PUBCHEM_MMFF94_ENERGY>
25.6178

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.856

> <PUBCHEM_SHAPE_FINGERPRINT>
13165054 342 17327764184210578721
1361 2 18411704278947021122
14040221 178 17459762616925368953
14114207 22 18408039624167041128
14279260 333 17841159067834566748
15219648 13 18259985942312256933
15264996 19 17839184365765560399
15403338 16 18413386532075108029
19319366 153 18199181978580653952
21792938 131 16413822360956322709
3493558 16 18189902087778992019
35225 105 17037593114237865814
469060 322 17838580441476046610

> <PUBCHEM_SHAPE_MULTIPOLES>
617.39
9.82
5.77
4.57
19.22
0.31
-8.08
0.93
6.86
-7.49
1.65
0.46
-1.83
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1172.103

> <PUBCHEM_SHAPE_VOLUME>
376.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$