47011187
  -OEChem-06192423233D

 50 52  0     1  0  0  0  0  0999 V2000
    6.5909   -1.6254   -0.0992 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -2.5345    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -4.3523    0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    0.6029    0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.4338   -0.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9013    2.7030    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    0.6099   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -0.2037   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    3.7474    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    2.3608    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -1.0167   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.3818   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    0.8715   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.4068    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -1.1636    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.9730   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -2.3223   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    1.5128   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    0.7076    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631   -0.6396    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    0.1164   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -1.1620    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -3.1604    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -0.9005   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    2.9632   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1594    1.2671    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.7968   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    3.1644    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.1986    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.8704   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    0.4002   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    3.3841    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    4.6592    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    4.0244   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    1.9779    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    3.2624    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    1.6328    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    1.6622   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -0.6310    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    1.6288   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.8237   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656   -1.2850    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.3202   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -1.9523    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    3.0920   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    3.4860    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    3.4574   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8639    0.5013    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540    1.6707   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1456    2.0560    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47011187

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
53
48
28
46
38
52
43
34
47
54
8
42
51
23
37
40
10
39
44
36
22
33
31
45
7
2
15
30
35
12
20
5
18
21
29
26
16
11
17
4
6
19
24
3
27
50
9
32
14
49
25
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
11 -0.17
12 0.03
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.14
18 -0.14
19 -0.14
2 -0.23
20 -0.15
21 -0.15
22 -0.15
23 0.71
24 0.19
25 0.14
26 0.14
29 0.36
3 -0.57
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.41
7 -0.14
8 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 cation
1 4 donor
3 6 9 10 hydrophobe
6 12 15 16 18 19 20 rings
6 2 11 12 15 17 23 rings
6 7 13 14 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
02CD557300000001

> <PUBCHEM_MMFF94_ENERGY>
76.2381

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18337397041849971861
11405975 8 18269557302531468937
11646440 116 17917714569565131865
12107183 9 17971746680020194602
12403259 226 18197776811583979677
12549972 3 18057879341121438234
12596602 18 16443357493904357389
12633257 1 18342468057805991153
12788726 201 18127406749051868320
13402501 40 18340487777087371845
13726171 33 17981641378569904924
14251757 5 18408608041540061440
14341114 176 18408890667483903717
14347329 18 17315613141910071957
14420673 8 18335423426730737122
14466204 15 18340484444208587329
14790565 3 18264491689291029508
15042514 8 18190185770811887147
15238133 3 18411704266399936484
15295992 7 18059854021408834105
1601671 61 18342175531815098260
16112460 7 18059866051201495368
17349148 13 17346324816291188984
17492 89 18122062280084260443
17804303 29 18410013281487141807
17980427 23 12463565214342783130
19319366 153 17749103362182111098
20286276 3 18121222236157381290
21033648 29 18336530665078596717
21065198 57 18195528314141144182
21279426 13 18124880053671322134
21285901 2 17702677536129780844
21703447 108 17838886389076553426
23559900 14 18267860756121790217
24893992 56 18342458120164681241
3004659 81 18260833666530879414
3178227 256 18337405863712629393
3298306 158 18342740680428356951
335352 9 18411419505683476365
350125 39 18408605851438933005
392239 28 18199770140946306953
437815 12 18059860541401018612
44062 13 18340771536934222190
5104073 3 18340205305509112584
5265222 85 18262251005358842526
5385378 56 18196662791752097211
59755656 520 18407755942041630631
6328613 192 18409736192094585732
6371380 46 18340481188792454761
67856867 119 11527647701213448314
6913067 236 7925627774153876348
7226269 152 18130223757629114864
7399639 24 17263837482775375040
8509985 295 18412260618993473108
9709674 26 18124871515191863087

> <PUBCHEM_SHAPE_MULTIPOLES>
511.07
12.75
4.02
1.08
5.37
0.9
-0.28
0.38
0.97
-2.26
-0.94
0.79
-0.5
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1094.513

> <PUBCHEM_SHAPE_VOLUME>
285.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
