60999
  -OEChem-09042105173D

 31 32  0     0  0  0  0  0  0999 V2000
    0.7447   -0.0273   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.1096    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -0.0227   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    0.0025   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -0.0173    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -0.0575    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -0.0589    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -1.1932   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    1.2218   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -1.2058    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    1.2081    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792   -1.1697   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    1.2456   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -1.1684   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    1.2456   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339    0.0497    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    0.0572   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -0.9010   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    0.8643   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9705    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    0.8022    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -2.1500   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    2.1605   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -2.1660    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    2.1397    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279   -2.1007    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    2.1950    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -2.0935   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    2.1999   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925    0.0680    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.0865   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60999

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.2
30 0.15
31 0.15
4 -0.14
5 -0.14
6 0.42
7 0.66
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 4 8 9 12 13 16 rings
6 5 10 11 14 15 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000EE4700000001

> <PUBCHEM_MMFF94_ENERGY>
38.1666

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18409448102524769572
10670039 82 14924223747636824438
10912923 1 18040427776638118377
11128504 68 17894631461206183830
11287383 113 18408604777217054554
12107183 9 17617939132200403161
12236239 1 18059859467189812936
12730499 353 17967821535326020186
12916748 109 17458063754905604308
13167823 11 18411978061516348214
13533116 47 16200155348931130446
14123238 8 15791449326890517085
1420 363 17603589633832817891
14251718 22 18407761456088203914
14251731 8 17632858624668785279
14251752 14 18201439134423576976
14341114 176 18411422821340284109
14528608 73 18259984894381544310
14848160 23 10087638199950364365
14933364 13 18410015433392545885
15183329 4 18272091560906441640
15250474 111 18339343232548922087
15788980 27 17418371398122595477
17834072 33 18410012143531687820
17834072 8 17203607082040956681
17834076 25 17385724699187103372
17844677 252 18413112761869267497
18186145 218 18113888360324247336
19489759 90 9655576310091891759
200 152 18060700585016200194
20645477 70 18411139091980795598
220451 1 18060142054536913527
221357 26 18409726257455389284
22224240 67 16008754594056358001
2297311 6 18342461443809614741
23402539 116 18260263045069366341
23402655 69 18411418423652254790
23536379 177 18411982442482814136
23559900 14 18060128877482148320
29717793 49 17275112708905504596
3004659 81 18342740685588136246
314173 85 14620797106506579162
32948 21 18060135414564933760
4073 2 18113904904986976746
4214541 1 18412543197929642661
42788 4 18409729560231868765
522135 26 18343300358365121738
542803 24 18260829297573069676
77779 3 18411134736144920487
9841814 1 16128362780124207066

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
15.25
1.32
0.92
1.25
0.04
0.15
0.28
-2.36
0.03
-0.11
0.15
-0.02
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.283

> <PUBCHEM_SHAPE_VOLUME>
188.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$