54081983
  -OEChem-04262405463D

 62 61  0     1  0  0  0  0  0999 V2000
   -1.9119   -1.7943    0.7051 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3251    1.1564    1.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3740   -1.6981    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -0.2197    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.2947    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -0.8360   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.0684    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468   -0.8026   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    0.2191   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    0.6683   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3178    0.2878   -0.9586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3355   -3.2517    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    2.2364    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    0.5525    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453    0.1004   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8470    0.5564    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    1.3186   -1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4473    0.1345   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -1.2777   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4075    1.8761    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890   -1.5121    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    1.4576    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -2.0182   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -2.3985    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.5340   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -0.9615    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    0.0464    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168    0.4044    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -1.1092   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    0.1871   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    0.3505    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    2.0400    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -1.7889   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -0.5527    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    1.2100   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083   -0.0399   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -0.2928   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    1.4059   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128   -0.6914   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -3.9230    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -3.3970    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -3.5659   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    1.5282    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -0.1476    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    1.9367   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    2.4441    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    3.1763    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598    0.8174   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9444    0.5426    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5627   -0.2649    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4413    2.3153   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973    1.0315   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9483    1.3859   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7600    1.1355   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0207   -0.1285   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7143   -0.5700    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -1.2716   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5938   -2.0307   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    1.9331    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8324    1.9745    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54081983

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
62
30
103
115
47
64
22
33
21
31
107
61
66
44
16
71
85
18
97
23
27
13
108
28
25
102
89
69
45
88
36
6
55
80
92
100
7
87
57
106
51
8
11
17
95
4
81
52
83
101
94
79
93
34
48
70
29
58
3
53
42
54
43
98
24
35
112
99
10
40
38
77
41
46
59
37
111
50
73
5
20
49
39
67
74
75
104
2
110
56
14
26
78
113
15
114
68
63
32
82
109
84
65
91
86
96
9
19
105
60
72
12
90

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 13 hydrophobe
1 17 hydrophobe
1 20 hydrophobe
3 15 18 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
033939BF00000001

> <PUBCHEM_MMFF94_ENERGY>
19.786

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16805321081418069217
106641 1 13623533459192124505
10669705 162 18059585676215992174
10670039 82 18343581811883470161
10835480 77 18199747106768108000
11211813 128 8502376642134250584
11724838 91 8646766686741947034
11796584 16 18338799018102124050
12596602 18 13551461536916710293
12670543 26 18131914866425619298
13177829 20 13262401063671387085
13914758 101 17060344002275104025
13964095 4 18334295388087715546
14251732 16 11530480038591485144
14251752 14 16343983594230763721
14251757 52 16660361454952264390
14461889 52 9511471017552152980
14647877 103 16805597024345171053
14931854 50 18272076172745930441
15052358 14 18411699902581190778
15183329 4 18413106143640779426
15188451 53 13614526255716269058
15475509 8 18409454669925735292
15690457 1 14836404727465562052
15728490 51 11891341966862710137
1768 4 12757438289191449278
17834072 8 18341612637822819922
190975 80 7925908171220233732
21307412 95 18200890538641892670
21315764 119 18261397754434648782
21585482 111 18191867817797908333
22079108 93 8142089745791507616
2215653 11 18202846569711225810
22224240 67 10665229263450986384
23198884 109 17418088841584278809
23559900 14 18271804678940341706
3014063 24 15841279173309538718
38570 142 18410572869098686675
56616090 163 18408039628235655307
5911458 16 16370731413615391860
59682541 35 9151166554957141838
59682541 52 18060414686223506326
5969126 39 10879997939272818075
59755656 215 18413107243131359918
59755656 520 18410009949289131659
9689198 14 16443348663208542684
9953998 17 12757150169678551149

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
24.55
2.3
1.44
12.32
1.24
0.4
-8.09
10.92
-2.1
-0.52
-0.56
-0.28
1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.701

> <PUBCHEM_SHAPE_VOLUME>
265.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$