446564
  -OEChem-04252422353D

 62 61  0     1  0  0  0  0  0999 V2000
    3.6314   -1.8003    0.5872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3534   -2.6454   -0.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5940   -2.2783   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -2.6931   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -2.2761    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.4269    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.2056   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    0.6898    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    2.0064    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -1.0193    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    3.1741   -0.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0170   -1.7765   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -3.6121    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289    0.4547    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226    0.7695    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    2.8888   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    4.4448    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731    0.3967   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620    2.2273    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    2.6813   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.5236    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -2.9798   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -1.6703   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -3.3004   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -3.7119   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -2.0489   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -2.9419    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -1.2728    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -0.1434    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.5025    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.8580    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -0.5437   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    0.8466   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    0.3997   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267    1.8526    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    2.2811    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -1.3781   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -1.6192    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.3611   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711   -1.4004    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148   -2.7880   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -1.1507   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    0.7780    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545    1.0638   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -4.6054    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -3.7311    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -3.2615    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    0.1544    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    2.0265   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    3.7383   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    4.3097    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    4.7236    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    5.2859   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593   -0.6813   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6170    0.9053   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979    2.4832    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222    2.4096    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    2.9067    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.8352   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    3.5718   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    2.4681   -2.0195 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>
446564

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
37
17
54
73
58
12
68
74
43
66
13
14
23
40
22
75
51
38
21
63
20
83
3
84
60
72
78
70
32
71
52
2
81
9
8
42
47
25
61
49
77
35
10
5
82
64
26
16
30
36
18
76
69
33
56
34
53
48
7
24
59
46
44
31
4
15
28
41
39
6
45
57
11
65
79
50
19
27
29
62
67
55
80

> <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>
3

> <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>
0006D06400000001

> <PUBCHEM_MMFF94_ENERGY>
19.7953

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17897165719660089750
12633257 1 18188756319189498202
13075007 39 17896343396916707785
13402501 40 18264204703913027957
13422730 153 18127666358571485197
14178342 30 17905037415203320212
14251764 38 18411984689362828035
14251764 75 18195821879899972369
15003188 100 18340762668295975103
15003188 8 18266443468485522352
15322535 138 17693644227463320729
15475509 84 17180523681472194467
17810953 82 18411985754261717713
17859628 37 18410855481903977934
20621476 13 18410008797968747589
20621476 7 18337108951985023013
21860390 5 18201725007072538967
23558518 356 18192427682999193635
245318 6 18189627205671727565
474 4 18341328908067939251
5048184 11 18194405725818136749
53794403 172 18338520840979463757
6443956 14 18339366249299227640
7064713 232 18052804025919057416

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
11.15
5.74
1.09
14.43
3.01
0.11
2.72
-2.01
-3.81
0.36
-0.11
0.38
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.794

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$