89284
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.5558    1.2152   -0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    2.4275    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288    2.3808    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    1.7153    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    0.9591   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.7364    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    0.9123   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.9787    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257   -0.5197   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -0.3252   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -1.2906   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117    1.7304   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -2.3496   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -1.1330    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -3.2678   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -2.0511    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -3.1185    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.9733    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    3.4755    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    2.9689    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.8654   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.2131   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.7061   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    0.4646    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.3720   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    2.7947    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    1.4534    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    1.4704   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    1.3970   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -1.0955   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -1.0224    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -0.5322   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -0.7557   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    2.7981   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -2.4789   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -0.4048    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -4.0993   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -1.9501    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -3.8362    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  3  0  0  0
  8 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89284

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.18
11 0.03
12 0.5
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
33 0.15
34 0.06
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
6 0.14
8 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
6 11 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00015CC40000003F

>  <PUBCHEM_MMFF94_ENERGY>
37.2339

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17830218788654322323
107951 10 17676214580097184578
11322862 65 18265047118888214093
11458722 379 18411704257609554652
12553582 1 16966892424506155609
12592029 89 18335137566597205305
13257819 101 16661190474119659645
1420 336 18266457805418217514
14251751 93 18336543919046127803
15163728 17 16517343545558943509
15210252 30 15954396606546121677
16752209 62 18264760146099968611
17859628 97 18335983082454194394
19591789 44 18267584787778300411
19930381 70 18128266579623957606
20645476 183 17531530983132909832
21524375 3 18334294258041863783
21665056 4 18337110184561431149
23419403 2 17538889860065366441
23559900 14 18272368733160099312
59755656 215 18261109678245814405
6138700 20 18338801087890894438
7364860 26 18267576906423595817
81228 2 17616523404106911177
8809292 202 18268999859148464836
9709674 26 18053662765980376800

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
6.96
4.06
1.11
5.51
2.39
-0.16
-4.27
3.37
-0.26
-0.32
0.04
0.33
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
683.896

>  <PUBCHEM_SHAPE_VOLUME>
203.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
