7966808
  -OEChem-05092413373D

 43 45  0     0  0  0  0  0  0999 V2000
    2.7121   -0.2376    1.6460 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    1.2532    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    0.7034    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -0.4557   -0.9174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.1314    2.4222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    2.4100   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    0.1088   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -0.7890   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -0.1617   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -0.5286   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    3.4947    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    2.8661   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -1.9523   -1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -1.3275   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -0.8888    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.5512    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -2.2227   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.0581    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413   -0.1068   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    0.4106    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    0.0886   -1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223    0.5981    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    0.4396   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    0.4994    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.5772    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    2.1851   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.0190   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    4.4154   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402    3.1710    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    3.7215    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    3.8243   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    2.1476   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    2.9768    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -2.6587   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6022   -1.5445   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -3.1303   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    0.5361    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   -0.0325   -2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4241    0.8712    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    0.5896   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238   -0.4805    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    1.2730    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755    0.5841    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5 25  3  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7966808

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
14
16
28
13
25
3
11
27
21
19
24
20
29
22
8
10
9
12
5
7
26
23
1
4
18
17
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.18
13 -0.15
14 -0.15
15 0.11
16 0.33
17 -0.15
18 0.04
19 0.23
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.49
27 0.15
3 -0.36
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.56
6 0.28
7 0.08
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 6 11 12 hydrophobe
5 1 4 16 18 19 rings
6 18 19 20 21 22 23 rings
6 7 8 9 13 14 17 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>
1

> <PUBCHEM_CONFORMER_ID>
0079905800000002

> <PUBCHEM_MMFF94_ENERGY>
84.1176

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17560528317983516659
10369192 42 16482721247197996488
10670039 82 18260553278091308660
10871710 139 18260828159734303869
11595378 159 18187636960649566648
12107183 9 17760919650632059122
12166972 35 17168145693177854756
12236239 1 18040146314868186126
12390115 104 17916031161824330513
12596602 18 17022905648840787776
12788726 201 18335137557617094865
12916748 109 18334300851212139616
13533116 47 18187636982799792794
13583140 156 14129061422116088668
13782708 43 16988273295723842078
14251757 17 17775280526547378512
14787075 74 17968382337843129499
14910302 57 17988926648141443102
15183329 4 17132121208248189042
15484559 13 13605583721204359544
15575132 122 18335981978605700365
15961568 22 18124581231955608248
17349148 13 17967810566042615486
19377110 9 18187640289238483658
20645477 70 16272217375564997670
21033648 144 17386847399675802678
21033648 29 16630232676167515114
21033650 10 18267325170132830308
21756936 100 18260553315959874690
21857420 4 15472769320954515206
2297311 6 18201721790205259439
23198884 109 17131839746150884763
23402539 116 18335696174138145534
23557571 272 18131917057154495428
23559900 14 16702297975350495754
34934 24 18335975364714208157
392239 28 17896057540957401777
46194498 28 17774438412642155640
469060 322 18041577853233083001
531348 171 18342462483276506054
59755656 520 17676209082655551298
6287921 2 17342073146602938729
7808743 9 18268426841443931872

> <PUBCHEM_SHAPE_MULTIPOLES>
496.64
13.56
2.57
1.67
13.54
2.07
0.64
2.05
-1.05
-4.1
-0.3
0.38
-0.77
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1061.62

> <PUBCHEM_SHAPE_VOLUME>
277.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$