70200065
  -OEChem-04252408403D

 30 30  0     0  0  0  0  0  0999 V2000
   -1.6361   -0.4532    0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    0.0854   -1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.4078   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    2.0849    0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161    0.2915    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774    0.7975   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.0235   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    1.1431   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -0.7734    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.1137    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    0.2065    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -2.0738    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.4139   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -2.3940   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.9080    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772    1.3208   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162   -0.6211    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    1.0553    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017    0.0365   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592    1.6856   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0476    1.9291    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8084    1.5018   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957    0.2662    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    1.2154    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.8415    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   -1.7092   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -3.4066   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    0.7770   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933    1.7097    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    2.1377   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70200065

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.63
16 0.28
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.43
4 -0.57
5 0.06
7 0.66
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 4 acceptor
1 8 hydrophobe
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
042F2B0100000002

> <PUBCHEM_MMFF94_ENERGY>
39.7219

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18261115187787009036
11471102 20 18340487776818138379
12251169 10 11891334257185059617
12403259 415 18198626721029216960
12616999 72 16773794762607631687
12730499 353 18408893914700582939
12892183 10 14057264394763846852
13740256 8 10087638208382056304
13760787 19 17989199344421271719
14911166 2 18272940448919419844
15342168 16 18261678163773972109
17834072 32 18190465042032317396
17834072 33 18272645745591117799
18186145 218 18272926163378281928
20374829 77 11887677260410753813
20612939 158 18270122309721730655
20645476 183 17632569470601935743
20645477 56 18187365428917512337
20645477 70 18271526373639426431
21119208 17 16917069970685816836
212847 35 18334010592964304088
21499 59 18412825806445578982
21524375 3 18336264634582216674
21637258 2 13254800101250112076
22289505 5 18339074874486105917
231179 274 18259984872896099850
23402539 116 18343015631676298500
23402655 69 18273213084484124791
23532345 1 18411139100290733235
23557571 272 17895207639901723499
23598291 2 17487352438361764099
25 1 18412542119824292538
2748010 2 17911809282165569786
293599 30 18408887364806741644
3060560 45 18272654537009501214
3071541 37 18410015407965730838
3545911 37 18409732863700087801
4047638 21 18187366506205412267
4072396 5 18339349800265002674
4325135 7 18410292554148046935
449060 50 18335422344788491629
449060 62 18410292484705604107
474 4 18410014346881864593
5104073 3 18114468860278815179
59682541 52 17560533797992684396
6025842 7 18270678663159559407
81539 233 18333731299477707722
8272917 22 18200596878557717111

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
10.82
1.98
0.83
9.24
0.75
-0.05
-7.92
-1.57
-1.74
-0.05
0.29
0
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.001

> <PUBCHEM_SHAPE_VOLUME>
176.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$