6443339
  -OEChem-06042102463D

 45 46  0     0  0  0  0  0  0999 V2000
    1.6548    0.4743   -1.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616   -1.2823    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -3.4431    0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -2.1823   -2.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0530    1.7401    1.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -0.3952   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.7111   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -0.4582   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -1.4824   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -1.3372    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.4340    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    1.9271    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -2.3615    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    3.1738    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -1.5596   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.8410   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    4.3508    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    3.4854   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.8621   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301   -0.1774   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    0.1844    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    0.0904   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    0.8319    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253    0.7380   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    1.1087    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573    0.3700   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292    0.9151   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    1.7674    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -3.0994    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -0.3011    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    4.0789    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    5.1507    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    4.7388    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    2.6251   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    4.0760   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    4.0858   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.2783   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -1.4001   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -0.3761    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -4.0011    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -0.0299    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921   -0.1910   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923    1.1142    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7670    0.9482   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7086    1.8507    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 37  1  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3 11  1  0  0  0  0
  3 40  1  0  0  0  0
  4 15  2  0  0  0  0
  5 25  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6443339

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.53
10 0.08
11 0.08
12 -0.29
13 -0.15
14 -0.28
15 0.47
16 -0.14
17 0.14
18 0.14
19 -0.18
2 -0.53
20 0.03
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
28 0.15
29 0.15
3 -0.53
30 0.15
37 0.45
38 0.15
39 0.45
4 -0.57
40 0.45
41 0.15
42 0.15
43 0.15
44 0.15
45 0.45
5 -0.53
6 -0.14
7 0.28
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
3 14 17 18 hydrophobe
6 20 21 22 23 24 25 rings
6 6 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
117

> <PUBCHEM_CONFORMER_ID>
0062514B00000002

> <PUBCHEM_MMFF94_ENERGY>
74.5731

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 10882493804929675096
10498660 4 16414913042268299859
10615611 76 18131083601681646537
10670039 82 17131281151062258225
10763959 59 18341052891472065580
10937287 8 18196933490370739646
12390115 104 17827647168986341404
13878862 14 18116971386818441045
14251764 75 18268153226331199929
146900 427 18408606954944795833
14739800 52 17699830002914051568
14848178 96 18267581480305686440
14849402 71 18333732429628879080
14955137 171 18263359210211870050
15142526 21 18336826510640671115
15238133 3 17989198244524567538
15348495 7 18040439884662700323
15475509 8 18271536291309626886
15475509 84 17972868182017851272
1768 23 17559699303428003729
20567600 247 8502363426292838769
21033648 144 18334847355709495999
21033648 29 17095511882401591901
21285901 2 13110963111138575226
21304303 94 10519695679299664557
22122407 14 18340216189653164025
23559900 14 17418103074246497238
23845131 108 18115022021253500747
245318 6 18264500644456318445
2838139 119 17844244240761978180
3178227 256 17967814908502770690
3472631 163 18131636694743054677
34797466 226 14189281691312662915
38570 142 18338530745527489620
474 4 18337950194433916482
5104073 3 18187359973718761955
57724786 102 18411702079966131669
633830 44 18341893025909489838
653340 110 17680158652670834034
960060 61 10231746782646178207

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
14.18
4.11
1.53
22.21
2.93
0.14
10.92
-3.82
-7.02
-0.83
0.31
-0.08
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.403

> <PUBCHEM_SHAPE_VOLUME>
269.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
