5280483
 OpenBabel05082101313D

 79 80  0  0  1  0  0  0  0  0999 V2000
   -3.7290   -1.9826   -1.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8866    0.8420    2.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    0.3085   -1.5718 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3864    1.2180   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    4.1300   -0.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3663    2.2626   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    3.1203    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893   -0.2717   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    3.5167   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3521   -1.1995   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689   -1.7034    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -0.7959   -1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    2.2264   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    4.8767    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8932   -2.6944    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    1.7316   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3660   -3.0539    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780   -3.9687    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    0.4359   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    0.4633    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -0.8199   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -0.7033    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -0.5947    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819    0.1010    1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466   -1.3263   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8952   -1.2517   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189   -0.5198    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544    0.1902    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    0.8284    2.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4459   -1.9237   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0967   -0.4564    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181   -1.8592   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6426   -1.1262   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176    0.9272   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    1.7547    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    0.6077    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    4.8798   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.9145   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    1.7491   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    3.6657    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072    2.4644    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492   -0.8196   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907    0.5596   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    3.3133   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    4.2657   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977   -2.0575   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671   -0.6833    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4049   -0.8324    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757   -2.1722   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -0.3696   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2931   -1.4631   -2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -1.3994   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    2.4147    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    1.4326   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    5.6379    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    5.3844    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    4.1956    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247   -2.2052    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    2.5054   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    1.5951   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9610   -2.1558    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803   -3.7234    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7874   -3.5546    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2528   -4.6870    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046   -3.7576    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461   -4.4526    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    1.4398    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -1.7427   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -0.8394   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -0.8453   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -0.7378    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -1.6684    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    0.8151    3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    0.3835    3.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    1.8821    2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241   -2.5020   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7614    0.1084    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430   -2.3808   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7109   -1.0760   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  6  0  0  0
  4  6  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  6  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 13  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 15  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 16  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 58  1  0  0  0  0
 16 19  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 23  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  1  0  0  0  0
 30 76  1  0  0  0  0
 31 33  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  2  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280483

>  <PUBCHEM_CONFORMER_RMSD>
1.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
16 0.14
19 -0.28
2 -0.57
20 -0.29
21 0.14
22 0.28
23 -0.12
24 -0.12
25 0.47
26 0.09
27 0.09
28 0.47
29 0.14
30 -0.15
31 -0.15
32 -0.15
33 -0.15
67 0.15
76 0.15
77 0.15
78 0.15
79 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 21 hydrophobe
3 15 17 18 hydrophobe
6 23 24 25 26 27 28 rings
6 26 27 30 31 32 33 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
005092E300000028

>  <PUBCHEM_MMFF94_ENERGY>
59.4209

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

>  <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18117844523990458349
10577160 183 18411981330977769441
10930396 42 15841544163379178370
13914758 101 18342181107210565461
13947947 140 18114744807944455654
14347424 109 18200878482600269864
150020 25 15936131850593567970
15183329 4 18200041771199066037
16993427 108 18337104576209699608
19841028 212 18271524303596564822
21344244 78 17131840872029091096
21781055 127 16298379146947103997
21895431 317 18413106156378904303
23569943 247 18335137587745175883
249057 25 17631471092935709649
3986486 107 12613041557609374370
4112364 45 14548727448739025440
4149490 64 18198069273667841055
437795 160 16845568729737544967
439807 62 18113340800214425030
474113 269 18335698321885609342
5219985 9 18410581673987469132
5265222 85 14274026605616123185
6299153 45 18130238137390676829

>  <PUBCHEM_SHAPE_MULTIPOLES>
667.39
33.37
4.72
2.09
27.54
4.4
0.71
-37.54
4.56
12.74
1.15
-1.57
-0.43
-6.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1344.547

>  <PUBCHEM_SHAPE_VOLUME>
391.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
