6857792
  -OEChem-09042103173D

 46 46  0     0  0  0  0  0  0999 V2000
   -5.7672    0.4021   -1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.6820   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.4835    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.0316    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -1.2678   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -0.2498   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -0.9625    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    0.4016    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -1.7720   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305    0.1400   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -1.4846    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    0.7978    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -0.0427    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    0.5598   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003    0.8947    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136    2.0508    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    1.6997   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881   -0.0332    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -0.3493   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -1.7574   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -0.7837    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    0.5864    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -0.2831    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    1.1122    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -1.0106   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -2.3417   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -1.3337   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    0.1084   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -1.1961    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    0.1113    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.0279    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    1.4838    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -1.5638   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -2.8425   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    0.5066   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974   -0.9430   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520   -1.7604    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160   -2.1157   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806    0.4408    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621    1.8810    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7131    0.9054   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104    0.7873    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6155    3.0190    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    2.2294   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058   -0.1706   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593   -0.3902    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857792

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
114
2
130
5
127
138
4
78
21
76
80
113
144
65
102
35
70
12
110
119
39
18
10
7
54
48
56
94
63
121
23
8
128
85
131
69
73
42
111
13
145
60
28
156
148
84
16
95
75
57
67
17
151
45
50
142
139
101
19
93
68
155
36
157
72
74
122
34
64
9
62
66
55
61
103
77
117
104
90
6
58
88
140
59
29
135
112
146
150
52
89
108
79
141
43
154
115
153
3
125
116
98
149
143
46
109
118
86
152
81
32
11
132
92
47
105
24
97
134
41
14
30
129
137
83
91
71
44
100
33
22
40
38
26
37
124
49
107
51
82
123
126
96
20
106
53
99
87
136
27
25
31
120
147
133

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
11 0.18
12 0.14
13 -0.04
14 -0.29
15 -0.15
16 -0.15
17 -0.01
18 -0.3
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 18 hydrophobe
5 1 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0068A44000000001

> <PUBCHEM_MMFF94_ENERGY>
2.6439

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10666366 153 17989218015187212388
10730089 173 18410293605692393193
11315181 36 17489593384756312211
12091667 2 18411138073772846563
125118 31 18338236068201540912
12838862 33 16774070766576826054
13885169 127 18410575097943860082
13964095 4 18343584053449677298
14251764 18 17385438826527852626
14251764 46 17167860885443860259
14428016 248 17386013897237900860
14671636 106 8718531814507561200
14729087 3 18341894095345374232
155225 5 18196935470562822721
15716309 27 10881404231671157003
17093844 174 18409449215259188899
1754908 1 12179841736933924772
17780758 139 13190337947170556855
195137 175 18333455361294006028
20281389 69 18334857208469882929
20621476 8 18410577284630729534
21095123 145 13118007699512361498
21150785 3 13542465363101116928
21304253 13 18334576875823364732
21360442 43 17917140727812740031
22224240 67 12895356595409980284
246663 6 12396298154350263778
28498 318 18131073728274434614
328311 84 12901540240066854376
444735 82 18265615567228780628
59567204 34 18412545384184723073
59682541 35 11530484450482883854
5969126 39 14548743884671681522
9953998 17 11746932075875088439
999808 66 11314026868249127025

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
30.2
1.62
0.87
53.74
0.19
-0.02
11.44
0.06
-4.01
-0.06
-0.88
0.16
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.052

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$