175220
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.2236   -0.6622    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    1.7512    1.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -0.0541   -1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.1521   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -1.0068    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.0987    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -2.0948   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    1.3312   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.9350    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    2.3306    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -0.4600    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.9011    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    1.1495   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -1.0971   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -2.1454   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -0.0246    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -1.0594    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -0.3273   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -0.1789    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.0355   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -3.0851    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.4096   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    1.6057    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -2.7236    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -2.0166    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    2.2979    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    3.3469   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162    2.1214   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -1.2372    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132   -0.4981    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    1.5906   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    1.8384   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -0.5690   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175220

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.34
12 0.45
13 0.34
2 -0.57
3 -0.68
33 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
5 4 5 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0002AC740000000A

>  <PUBCHEM_MMFF94_ENERGY>
7.6726

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 14548725180579450559
11137873 295 10663811949949436587
11543360 7 16917343753560593302
122479 349 18335990843433861018
14123255 352 18261670493363359700
14123255 52 18334574659561697578
14123260 362 18273498978623473832
15239191 94 8574713494591888114
15342168 16 18339654334620646233
17834072 32 18409452500745548800
18186145 218 18337117765368814038
19782 4 17894901915106948039
20281407 28 9079108943111993178
20281475 54 8790881887143990146
20291156 8 9295294928281785776
20621476 13 18408598180390706324
20621476 21 12180659700755519936
20621476 82 17095795521535872525
20767249 462 18336263526664945716
21095088 737 18198049472892264237
21499 59 18411416189705291191
22182937 141 18337402641838044402
22485316 2 8718823167698004122
23590187 138 18342186539621333353
27216 239 18187090589143067379
59027123 10 17846502487199820278
59345606 38 18335416911042991108
633830 44 18200040538105290094
8199 26 18339931506071638408

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
9.45
2.45
1.08
4.34
0.16
-0.23
6.96
-0.8
1.36
0.23
-1.39
0.24
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.255

>  <PUBCHEM_SHAPE_VOLUME>
159.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
