6997335
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -3.1343   -1.6313    0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8279   -1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    1.2164   -0.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6856    1.4416   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.6901    1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.2359    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.5009   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -0.9719   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    0.2918    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -2.1821    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -0.7636   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    0.5189   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    1.7110   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    2.2982    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    1.4426    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.2015    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    0.5122    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -0.0112    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    2.3233   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    3.2769    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    2.8968   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.7266   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -1.2565   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.1455    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.1152    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -2.4755    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -3.0328   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -1.9707    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -2.3098   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  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 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6997335

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.66
2 -0.57
29 0.5
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 1 2 11 anion
3 3 5 9 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
006AC55700000056

>  <PUBCHEM_MMFF94_ENERGY>
13.7054

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.669

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14907909326714632689
11321824 6 17763163766343335710
15757776 16 18338232794787056198
20201158 50 18261671600900439242
20304884 271 8790301340783351542
20645477 70 17829320634142356059
20653085 51 11314307213580918936
20711985 344 17823691967293513808
20711985 365 18265054622032809540
20871998 22 18409166627590282888
21256008 148 18122056503484440716
22445834 79 18201726196751930179
23552423 10 18124883610057151917
528862 383 18196656421788024511
81228 2 18115020805751362297

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.53
2.41
0.98
1.35
0.36
0.05
-3.48
0.22
0.1
-0.47
-0.28
0.09
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.918

>  <PUBCHEM_SHAPE_VOLUME>
136.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
