131719442
  -OEChem-04242409553D

 47 49  0     0  0  0  0  0  0999 V2000
    0.6690   -0.0208   -0.1087 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -1.3022   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    1.2279    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    0.3629   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -1.6614    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    0.0570   -1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    1.0974    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.2647    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -1.8682    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    2.3448    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    1.2935   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -2.7526   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -0.2028   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    0.9353   -2.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    2.0837    2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    0.0383   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -3.1661    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    3.3312    2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    1.5966   -1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -4.0506    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    3.2006    2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    0.9690   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -4.2574    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.6130   -2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.3181   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560    0.0773   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    0.2690   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    0.2396    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -0.9845    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -1.0482    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    2.4732    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.8164   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.6014   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.1698   -3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    1.8103   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    1.9827    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203   -0.4485    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -3.3276    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    4.2001    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784    2.3264   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -4.9002   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    3.9685    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    1.2066   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -5.2680    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -0.2468   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760    1.4629   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -0.1359    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 18  2  0  0  0  0
 10 31  1  0  0  0  0
 11 19  2  0  0  0  0
 11 32  1  0  0  0  0
 12 20  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 21  2  0  0  0  0
 15 36  1  0  0  0  0
 16 22  2  0  0  0  0
 16 37  1  0  0  0  0
 17 23  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  3  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131719442

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
32
55
33
12
31
28
3
15
56
54
2
6
13
39
41
46
37
21
35
16
50
27
52
10
17
44
48
43
34
40
25
45
8
42
49
18
20
7
5
24
53
29
23
4
30
51
19
22
26
47
38
11
14
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 0.52
10 -0.15
11 -0.15
12 -0.15
13 0.51
14 0.06
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.2
25 -0.2
26 -0.18
27 0.06
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
47 0.18
5 -0.14
6 -0.17
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 26 hydrophobe
6 3 7 10 15 18 21 rings
6 4 8 11 16 19 22 rings
6 5 9 12 17 20 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07D9E11200000001

> <PUBCHEM_MMFF94_ENERGY>
54.2282

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18260547853362652959
10906281 52 17771609428968705432
11421498 54 18340763746216552685
11578080 2 17831307468416989124
12035759 4 18056188073194488556
12058002 1 18052293736116313956
12293681 160 18271799133963820200
12592029 89 17604418609797357874
12788726 201 18202013131164992888
13009979 54 17552334606540456671
13149001 5 18125714836310333168
133893 2 17900823743195641354
14787075 74 18341905094730395113
14943834 7 17766274280432212554
15420108 30 16903561075117880240
15775530 1 17548123884964189898
17980427 23 16541302740983412752
17980427 26 17760117049723871766
19319366 153 18410001122899496311
20600515 1 16985705893281099259
20602899 9 18260550030467979660
229495 10 17098647826718664452
23419403 2 17620483840199008690
23558518 356 18126306167734726566
25222932 49 18055102916355238601
266924 1 18055629516929385316
298252 57 17386271164977097084
376196 1 16661184971813243260
394222 165 17897708895225741259
4409770 3 18121807142163111106
59755656 520 18262254273775947150

> <PUBCHEM_SHAPE_MULTIPOLES>
533.05
7.18
4.49
2.8
0.98
4.38
-0.17
-3.49
5.49
0.24
-4.07
-1.91
-1.43
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1118.344

> <PUBCHEM_SHAPE_VOLUME>
296.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
