592220
  -OEChem-09042103103D

 41 42  0     1  0  0  0  0  0999 V2000
    2.4604    1.0173   -0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -1.1745    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    1.5203    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    2.5626   -1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696   -0.9099    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -0.3775   -0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7851   -0.5541    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -0.8168    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -0.1554   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -0.3538   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -0.4136    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    0.6319   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    1.4804   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    0.6846    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -1.5716   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360    0.5008    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -1.7554   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -0.7192    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673   -1.7521    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    2.7346    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5339   -0.5785   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -0.9545   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    0.0669    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -1.5971    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -1.9020    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.3392    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -0.7446   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.8920   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    0.9488   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    1.6075    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -2.3853   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -2.7087   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -1.0166   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -2.2384   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022   -2.5241    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    3.1959    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    2.5908    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    3.4335    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3905   -1.1965   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682    0.4820   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293   -0.7769   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
592220

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 -0.14
11 -0.06
12 -0.14
13 0.71
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.08
19 0.28
2 -0.36
20 0.28
21 0.28
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.36
6 0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 1 6 8 11 12 13 rings
6 10 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0009095C0000001B

> <PUBCHEM_MMFF94_ENERGY>
76.6936

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18338800147087295756
10670039 82 18200328661908075404
10912923 1 18408606989114668992
11045977 3 17458067096379598482
11315181 36 18335139795637446955
12107183 9 17834394523252148931
12166972 35 18342739615872306568
12236239 1 18334294292723394647
12390115 104 17417268541548921433
12403259 118 18341894056701620881
12596602 18 18041281066834553355
12616971 3 18409724101423764758
13167823 11 18408039636920249434
13533116 47 18260546757766222978
13914758 101 18040709226583711285
14251718 22 11169921571810098754
14251764 18 18409166615406909954
14341114 176 18261395584695019943
14739800 52 18057879350413752464
14849402 71 18262518221551142776
15238133 3 18059861632038278168
15461852 350 17060043861502673412
15880784 105 17458628955849053035
17834072 33 18334293205711611799
17844677 252 18413113848775191544
1813 80 17604155826750519710
18222031 100 15574713612309292518
19489759 90 17989484109058009771
20612939 158 18040718091174573172
21033648 29 16298371500860688780
21065198 48 18408608067040956916
21267235 1 18334298660409956266
21315764 268 18059846290199007592
23402539 116 18130781287956047703
23557571 272 17632314366429237461
23559900 14 17967812811819842361
3004659 81 18341899593430910534
312423 11 18260835912234311844
34797466 226 16988290888099568924
3633792 109 18115013127298935463
4214541 1 18411981338692160193
474 4 17823705363507682444
5104073 3 18409447007687989304
54446538 1 18411699885068953816
573450 72 18342172275923952218
59755656 520 13686294686696499389

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
15.92
2.15
1.04
3.37
1.29
0.02
-2.85
1.9
-0.31
0.04
0.34
0.23
-2.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.833

> <PUBCHEM_SHAPE_VOLUME>
229.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$