6021887
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0391   -0.5252    0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    2.0882   -0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -0.8465   -1.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280   -1.1702   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -0.1640    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913   -0.8525   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    0.7057   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    0.3887   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -0.2406   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -0.5729   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    1.0708   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636   -1.2737    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563    0.6776    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    1.3619    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -0.9826    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593    0.3352    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.1676    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -1.2577   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.1516    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    0.8571    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -1.6900   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.0100   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    1.6938   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    1.2516   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -2.3019    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    0.9285    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953   -0.3142    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    1.4028    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    2.3839    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041   -1.7820    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062    0.5617    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    2.9270   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6021887

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.63
11 0.08
12 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.53
21 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
4 0.14
5 0.28
6 -0.29
7 0.14
8 -0.29
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 donor
1 3 acceptor
6 9 11 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
005BE2FF00000061

>  <PUBCHEM_MMFF94_ENERGY>
44.2212

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18413110580505584890
12107183 9 17467622703250295184
12596602 18 16660364813975821096
12916748 109 18334019380435463754
13214271 11 18412263935145854871
13897977 58 18409451379764242349
14123238 8 18341895199278550282
14251752 14 14045475397168859536
15048467 5 17988931041950937361
15242439 84 8790888471397205674
17834072 8 11312058725297632897
20645477 56 18130782378466121406
20645477 70 17346329146441520614
20871999 31 16773219808278672990
21150785 3 16271918341939073533
21652331 79 18408886222208401372
2215653 11 8358266921145262376
23272321 79 18334860562665495164
23402539 116 18187079593942679110
23557571 272 18341626892655816756
23559900 14 17981044107063283654
2916195 48 18271518788943128376
300161 21 18187077334879474139
351380 180 18259985989925408280
3545911 37 18413393129382310070
5104073 3 18262523576251046995
76465 3 11891919232232155761
77779 3 18409452444731684302
960060 61 12895077340789021128

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
12.77
1.47
0.89
14.86
0.37
-0.03
3.13
2.13
-0.93
-0.13
0.38
-0.06
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
634.877

>  <PUBCHEM_SHAPE_VOLUME>
180.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
