54421029
  -OEChem-10261506183D

 45 44  0     0  0  0  0  0  0999 V2000
   -3.1309   -0.1878   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -1.3068    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -0.7448   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.7425   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.1552   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5821    1.0852    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -2.6528   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832    2.5616   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -3.0625   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.9167    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229   -2.4579    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580    1.3531   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082    2.0737    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.5861   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.4437    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -1.0360    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343    3.0134   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129   -1.3262   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -1.0375    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532    1.3298    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    1.0374   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -0.5920    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -0.8338   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666    0.4628   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    0.8496    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -2.9751    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -3.2053   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    2.7909   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    3.1897    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -4.1539   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -2.7951   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310    2.3274   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032    3.9760    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836    2.7304    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -2.7683    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351    0.7614   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607    2.0812   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    2.6498    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200    1.3410    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    1.0295    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730   -0.3248    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -1.2666   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2556    2.4650   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6550    3.5176   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    3.7800   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54421029

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
28
2
37
7
48
11
63
4
15
59
47
34
61
71
12
23
9
49
31
40
53
72
58
38
20
73
24
66
44
41
60
51
5
6
13
46
26
33
29
57
50
56
36
62
54
43
27
55
17
10
35
32
65
14
30
67
69
52
16
1
68
25
45
21
70
42
19
64
22
39
18
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 -0.29
14 -0.14
15 0.28
16 0.71
2 -0.57
35 0.15
42 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 17 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033E662500000003

> <PUBCHEM_MMFF94_ENERGY>
4.9161

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12403259 118 17896328080657206414
12633257 1 15936695964335322718
12821665 9 18341606028538181799
13551218 46 8646186148839718449
13955234 65 17754741525071977307
14123256 34 8935000382181068560
14223995 32 18199177564145700912
14251764 30 9007056863732789677
14251764 75 18271536307618902145
14429114 114 18268147557206776721
14774955 27 18340485569595435911
14919807 6 18269291196383483700
14931854 50 17703796907538692016
15519825 34 16299244560717669865
155225 6 18408890654573011612
15803439 3 16558752351609157740
16120349 189 18410572920295013372
17810953 82 18335707117830795572
17834072 32 18411419548733395230
20621476 21 11964205452170219488
20843269 155 10015045118708283244
22765269 38 18410291385236167871
23522609 53 17201647637279615089
270888 7 18411698798779799012
2748736 6 18412255151621684360
2838139 119 18336821971055379079
2916195 48 18115312164391202579
3246875 12 18409732876775153771
465052 167 7997679917941544418
56633871 153 11530486648583584265
59682541 52 16916516861209119422
60123966 16 18130796599282583646
6327066 14 18413105087020815372
636775 8 8502389862471141752
7062679 13 9655582898418710484
77188 2 17618786851978268462

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
19.25
4.34
0.88
1.82
0.42
0.17
30.22
-0.29
1.56
-0.61
-0.63
-0.17
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.293

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$