5355130
  -OEChem-04232405003D

 47 47  0     1  0  0  0  0  0999 V2000
   -1.4587   -0.3642   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -2.4555    0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181    0.9620   -0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.2602   -0.1543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2188   -0.3439   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694    1.4122    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946    0.6724   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -0.8644    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6991    0.0666   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    1.0421    2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7756    1.0761   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -1.2724    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -0.5720    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -1.2546    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -0.6738    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    0.7059    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -1.5038   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    1.2557   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -0.9541   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743    0.4256   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    2.3799   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    0.6970   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894   -0.8139    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -1.1482   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039    2.2522    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    1.7995    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389    1.1116   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    1.4926    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -1.6525   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -1.3106    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -0.7455   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9510   -0.3804    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.2573    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    0.7072    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    1.9176    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8227    1.8830   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5759    1.5189   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7557    0.5905   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.4797   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -2.3163    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    1.3874    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -2.5813   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    2.3341    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -1.6054   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759    2.8922   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405    2.7273    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2864    2.6329   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5355130

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
12 0.71
13 -0.14
14 -0.18
15 0.03
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 0.28
3 -0.36
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
5 4 5 6 7 9 hydrophobe
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0051B67A00000001

> <PUBCHEM_MMFF94_ENERGY>
49.0514

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17458063780780844684
10411042 1 17904761082474062002
10595046 47 17917151602563495387
11315181 36 18343586248990167059
12592606 108 9727625108469716805
13668630 136 12967128315638709413
13673619 4 14045734929479655595
14123256 10 18059853965637387109
14251757 52 18113894961710327248
14251764 18 17989210338804326313
14931854 50 18131354089662729521
15183329 4 17561086903611868154
15690457 1 8790881878939034541
1577012 14 17988933223367081945
18643901 69 14261348068722735189
20157964 124 18411700963475387094
20281389 69 18113334206964930372
20554085 129 16443057292986255313
21150785 3 17561362893794022508
221357 26 17632573842630762089
22224240 67 17313101952057301795
2297311 6 15626221308865933643
23035841 295 8142084260495849645
23081809 10 17489593311768313218
23402655 69 18273500096291079310
246663 6 13830128412933409487
312425 54 12973894748745578236
33532 11 10375870779473261141
335352 9 18412550886818174510
351380 3 10159700183413083860
4073 2 18114466746522681858
4325135 7 17846778499347382573
5104073 3 18260548970386953562
54446538 1 18202001001728865201
59682541 35 17603308168058036285

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
24.55
1.88
1.04
15.49
0.07
-0.53
12.63
8.11
-2.43
-0.15
1.87
0.38
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.752

> <PUBCHEM_SHAPE_VOLUME>
246.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$