52579508
  -OEChem-04192418163D

 42 44  0     0  0  0  0  0  0999 V2000
   -1.5987    2.6195    0.0386 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.7063   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -2.1218    0.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -0.0277   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    3.0316   -0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    0.8358    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -0.0028    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967   -1.0834   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7280    0.2263   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    0.7351    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499    0.0998    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    2.1047    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    1.0082    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -1.3208    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    1.8181   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.3152   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -3.0983   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -0.2288   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    1.9738   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -1.6262   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462    0.9711   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.3104   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -2.2127    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -0.1518    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -1.2967   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338   -1.9490   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560    0.2396   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    0.8817   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    2.8325    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.1317    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -3.4223    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -3.6734   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    3.0423   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -1.6983   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -2.2440   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    1.1087   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -4.3657   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -2.7244   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.9699   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736   -2.2007    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465   -3.2484    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -1.6370    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52579508

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.09
11 -0.09
12 -0.11
13 0.1
14 0.81
15 0.71
16 0.05
17 0.28
18 -0.04
19 -0.15
2 -0.43
20 0.18
21 -0.15
24 0.1
25 0.1
26 0.1
27 0.1
28 0.1
29 0.15
3 -0.57
30 0.37
33 0.15
36 0.15
4 -0.28
5 -0.57
6 -0.49
7 -0.01
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 10 11 12 13 rings
5 4 16 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11

> <PUBCHEM_CONFORMER_ID>
03224CB400000001

> <PUBCHEM_MMFF94_ENERGY>
35.9136

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18338242664843422478
10693767 8 18057584651390726983
10759866 29 18188222000004744644
107951 10 17676487297873312947
12107183 9 17976823077929757144
12403260 363 18412262831144418525
12592029 89 18341056228767298747
12788726 201 18059586779753685344
12838862 33 18339061775415854764
12839892 36 18271517598636027743
13140716 1 18267317606447339849
13402501 40 18411703166518868134
13533116 47 18411697699104874872
13551218 46 18410012104724118411
13862211 1 18411978057658886431
15006816 218 18197503926420684838
15099037 51 18409448132937856125
15196674 1 18410294679244391040
15403338 16 17532640248632052082
17349148 13 18272090491543987453
17857418 61 18410007728258003792
1813 80 17095244718040185748
19591789 44 18411136896561092500
19930381 70 18267587901039045087
20028762 73 18131345310807852719
20645477 70 18409731734097328236
21267235 1 18410302397622193424
21279426 13 18335135333198263581
21521239 73 18129084775826778599
23402539 116 18343017822489797957
23559900 14 18267301126168072040
23566358 2 18267019445691521917
266924 87 18339074866497655541
3004659 81 18187647977672944168
335352 9 18410013247934739445
34934 24 18337950224952374712
3680242 22 18337677390896307346
5104073 3 18412829057751933016
59755656 215 18336826390951227517
6138700 20 18338518521723737902
9709674 26 18340779160432029158

> <PUBCHEM_SHAPE_MULTIPOLES>
448.72
11.51
3.69
0.85
0.85
1.29
-0.07
1.08
-0.26
1.43
0.4
0.18
0.45
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
937.352

> <PUBCHEM_SHAPE_VOLUME>
257.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$