70867475
  -OEChem-04192410053D

 43 44  0     0  0  0  0  0  0999 V2000
    0.3417   -2.5382   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -0.6215    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    1.4091   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -0.2486    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -1.7299   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -0.4244    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -0.4242    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -1.4911   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -2.2667   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    0.5732    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -1.5608   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.5577    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350    0.4287   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    0.6173    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    0.5086    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.6384    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6421    1.7236   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9671    1.5416   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    0.5174    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.4348   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447    2.4703   -1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.6518   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -2.4365    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -1.5802   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -3.2131   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    1.4092    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -2.3961   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977   -0.3615    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724    0.0651   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    0.9230    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    1.4034   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    1.2956    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    1.6170    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683    2.5128   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333    2.0610    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8084    1.2374   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5294    2.4806   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5805    0.7797   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708    1.6928    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390    0.4472   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    2.2353   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    3.4605   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260    2.5164   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70867475

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
18
70
41
8
30
25
6
47
33
17
69
50
21
11
39
61
26
13
68
36
55
58
15
19
12
22
59
64
54
35
53
23
10
62
45
66
20
67
46
37
57
14
42
51
28
27
32
16
29
43
38
52
3
56
31
24
2
60
49
5
9
63
34
65
7
4
44
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.15
12 0.08
14 0.28
15 -0.15
16 -0.14
19 0.71
2 -0.36
20 0.28
26 0.15
27 0.15
3 -0.43
32 0.15
33 0.15
4 -0.57
5 0.14
6 0.03
7 -0.17
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 4 acceptor
6 1 5 6 7 8 9 rings
6 6 8 10 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04395A1300000001

> <PUBCHEM_MMFF94_ENERGY>
56.968

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113343016349101665
10554248 39 18336814308506954959
10693767 8 16773237284300205614
10730089 47 11455892455350040581
10883706 17 13758069718915213716
10906281 52 18340219517967546369
117890 112 17894912936077607257
12011746 2 17989209260857218776
12236239 1 18260830457942129512
12596602 18 17385444332227975649
13257819 101 18186792570147557141
13540713 5 17200810899491447891
13685833 64 8934998179005056125
13782708 43 11312056539349585833
14528608 73 17918269844775569401
15048467 5 18261109677802865113
15475509 35 10519987028479912044
15961568 22 18187367614581983405
17980427 23 17822013163662403879
18335252 114 18412823577800852692
20157964 124 18341047416032353859
20281389 69 17458339711408742813
20554085 129 17417510481162047994
20567600 247 13254807814874395052
20612939 158 18129948875274255023
20645477 70 17773876407375785391
21150785 3 16415466165584272449
21344244 181 14836124381242571428
21344244 78 14129063603680102503
21521239 73 16056887914152679588
21637258 2 12391518567976032012
22122407 14 17386583469277343348
2215653 11 16988574519634905524
23402655 69 17917987244839355875
23559900 14 18059575716071209934
312425 54 15791730819195180569
33532 11 10591752196018303589
335352 9 18202000993867210206
4072396 5 18271511014546128482
4073 2 18335143073457591011
4340502 62 17458627783397166075
59682541 52 16988572264623958620
6327066 14 18340487884804588484

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
17.12
2.37
1.14
17.27
0.35
-0.12
-17.12
-5.46
-1.85
-1.22
-0.74
-0.15
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.592

> <PUBCHEM_SHAPE_VOLUME>
234.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$