52446297
  -OEChem-04242406423D

 37 39  0     0  0  0  0  0  0999 V2000
    1.1869    1.2145    1.5567 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -0.2038    1.6426 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835   -1.2315   -0.5673 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861   -1.4674   -1.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -2.2631    0.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    0.7984   -0.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.2445    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -1.6503    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.2065    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -1.2691   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -2.1721    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    2.5842    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    2.1627   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -1.9252    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    3.9346    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    3.1287   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -1.1667    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -2.4496   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281   -1.7272   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    4.8703    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    4.4747   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -0.9322    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -2.2153   -1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -1.4566   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -2.7363    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -1.2094    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -0.1832   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -1.7430   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -3.2264    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    4.2506    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    2.8307   -2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -0.7593    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -3.0421   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    5.9207    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    5.2166   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -2.6231   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985   -1.7632   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 23  2  0  0  0  0
 18 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52446297

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
68
4
86
36
79
53
56
80
31
39
59
76
6
63
28
75
67
47
83
46
54
49
41
15
87
61
65
37
45
72
60
81
29
62
50
71
84
20
26
44
40
7
43
57
34
69
32
85
70
42
51
48
23
52
19
58
8
64
55
66
21
82
24
33
14
30
17
13
16
78
35
2
3
18
22
27
38
25
74
5
12
10
73
11
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.06
11 -0.18
12 0.04
13 0.23
14 0.03
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.66
2 -0.19
20 -0.15
21 -0.15
22 0.19
23 -0.15
24 0.19
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.09
8 0.14
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 19 anion
5 1 6 9 12 13 rings
6 12 13 15 16 20 21 rings
6 14 17 18 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0320445900000001

> <PUBCHEM_MMFF94_ENERGY>
55.3882

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.651

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18263641753801591210
10940486 97 17986949846278060422
11582403 64 14831048159654112592
11640471 11 17254258542101570713
12166972 35 18272082851451561963
12788726 201 18261673654369820410
13004483 165 18410012105061670066
13009979 54 18059867215585589707
13134695 92 18337388348071040086
13590594 115 18410296900206486153
13899415 180 18340186575199367550
14114211 68 17543083728484939789
14347329 18 16445285938715618527
14910302 57 17630061368947710302
14955137 171 18267044858491383427
15081414 286 18338513178578472512
17138139 8 17402280981996194885
17980427 23 17704077317436924187
1813 80 18341621416583453550
20600515 1 18130802160795771822
20642791 105 18047175368519986226
21285901 2 18059021570811120246
21641784 216 18115606850381530374
22907989 373 18193554467932114652
23366157 5 17976533133124427490
23419403 2 17702639126015362136
23929065 36 18122319330430661786
283562 15 18262519170158335426
352729 6 17332798354001355634
4017518 198 17337309036879512740
4409770 3 18049995606458406454
474 4 17831849519412280915
5171179 24 18271228495897827744
532947 4 17907865351210719268
59444896 2 17835851578286912072
68521 5 18337392630575504966
7164475 11 18264491681455514350
9981440 41 17187274111524650171

> <PUBCHEM_SHAPE_MULTIPOLES>
466.49
8.01
5.94
1.38
1.13
9.75
0.04
-11.13
-0.9
2.67
-1.05
-0.23
0.42
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1002.931

> <PUBCHEM_SHAPE_VOLUME>
259.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$