7136
  -OEChem-06052403273D

 29 29  0     0  0  0  0  0  0999 V2000
    0.9053    1.9380    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -0.1085   -0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -0.9904    1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -0.5915    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -0.7692    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    0.6019    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    0.7684    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -1.6185   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438   -0.2587   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829   -1.4521   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.3191   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388    2.9723   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -0.5268    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998    0.6758   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -0.3217   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -1.8265    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.2417    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    1.4063    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -2.5527   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -2.2560   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -0.8534   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.6436   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    3.8358   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    3.2721   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    0.9444   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    1.2368    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -0.9127   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.6529    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    0.7397   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7136

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.29
12 0.28
13 0.66
14 -0.3
15 0.06
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.57
4 -0.14
5 0.28
6 -0.15
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00001BE000000001

> <PUBCHEM_MMFF94_ENERGY>
47.3193

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18333168366587773315
10219947 1 18273218594616175978
10465860 250 18260542312316835770
10922049 32 10159696897895224588
11401426 45 18202843245153266239
12011746 2 18202567259112994518
124424 183 18259987076399153443
12500047 106 17676205810106574147
13140716 1 18127700528877955235
13760787 19 17676493860219363283
13922767 16 18342737433801728641
14911166 2 18341897393970025943
14993402 34 18342181072138352230
15048467 5 17095245817208493214
15848700 24 18272929410204603396
16945 1 18271825526527155031
18186145 218 18336819879759584053
18511873 20 18412543245105815035
200 152 17418372480987097303
20233049 118 18333734606570624053
20511035 2 17914050064723534950
20671657 1 18193561288145534485
21029758 11 18202566172106739913
21130352 189 18408884070456094853
21501502 16 18054226806823661103
23402539 116 18201712934003820047
23402655 69 18129093434633821181
23419403 2 15328623157263204718
23559900 14 18131354129002892942
2748010 2 17984157958568550879
3071541 158 18409171042874984405
34934 24 18338794628259925124
4072396 5 18268135488179252803
68521 5 18336268933791823524
69474 34 18200860864580696528
7364860 26 18127693948903823968
7495541 125 18041292066403897907
74978 22 18265613358860527939
81228 2 18123770659155252448

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.65
2
0.89
3.15
1.71
-0.07
-0.88
0.24
-0.55
0.24
-0.18
-0.1
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.137

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$