106704
  -OEChem-10101916303D

 49 48  0     1  0  0  0  0  0999 V2000
    5.1191    1.3600   -0.0341 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2993   -0.3256    1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124   -0.2929    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    0.4420    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -0.2372   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746    0.6115    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.0016   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    0.8335    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7394    0.5046    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5826   -0.4356   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524   -1.6983    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.1597   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    1.0089    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    0.3462   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    0.3038   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -0.8431    0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8275   -1.7359   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296    1.4571   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423    0.5666    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960   -1.2235    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151   -0.3818   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    1.6083   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    0.7530    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -0.1289   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -1.0047    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    1.8285   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    0.9742    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7271    0.6320    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6739   -0.0013    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585    1.5025    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8302   -1.1284   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5585   -0.8296   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488    0.5319   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -1.6475    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5088   -2.1924    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643   -2.3471    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -0.0003   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.8273    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    2.0020   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    1.1483    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.6427    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.2230   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    0.9420   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -0.0648   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857   -1.4518    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7481   -1.1743   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945   -2.5506    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780   -2.1729   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963   -1.0807    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
106704

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
14 0.23
15 0.23
16 0.28
2 -0.68
49 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
4 3 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0001A0D000000001

> <PUBCHEM_MMFF94_ENERGY>
20.9834

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18261955150763526946
10968037 39 11097853000030778565
11315181 36 18408891763407199353
11719270 70 18131354094548592814
12091667 2 17846501448582625365
125118 31 12319745764904212146
13073987 5 14907634345601840360
13533116 47 16733252491773741080
13668630 136 18259985972444897746
13885169 127 18409730625727123653
14123256 10 11530483333306193934
14251757 52 9583515404824238710
14251764 18 17989205958285681468
14251764 46 18202565081274496404
14729087 3 11887959835052177235
15690457 1 18202278108818989342
15716309 27 18272653458919942581
17093844 174 14045747019986445731
195137 175 12324239447367537759
20165401 70 18059573526218249070
20281389 69 18413107277354500488
20621476 38 18410857612856661254
20621476 8 18186801366530930517
20735858 18 16917349221412605524
21150785 3 13479135692058513274
21315763 28 18413109476572674921
220451 1 12396294889453023673
22224240 67 14189575230172474572
23035841 295 18409730672886867737
232437 2 18408888452193018899
23521765 1 18341897398054074429
23559900 14 18263924513559255065
246663 6 17894353271768619770
28498 318 18408040689181663572
328311 84 17748830725867851521
33532 11 18335420141370587778
444735 82 11455883677207606154
445580 37 14996275895196700655
5283156 175 18413109441864556208
5758199 1 9799692601594898501
59682541 35 14908173175282924890
59755656 215 17022900134234421114
59755656 520 18113896100357007403
6438161 24 17749382647484740010
8209 1 11818992989215827973

> <PUBCHEM_SHAPE_MULTIPOLES>
347.83
28.86
1.32
0.95
6.95
0.37
0.08
9.62
-1.22
1.21
-0.07
-0.23
0.12
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.111

> <PUBCHEM_SHAPE_VOLUME>
227.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$