65254
  -OEChem-12232223493D

 40 39  0     1  0  0  0  0  0999 V2000
   -2.5364    3.6236   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    1.6739   -1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    3.0907    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -2.0369    1.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905   -2.4398   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    0.8088    0.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.1072   -0.5042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742   -3.8518    0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.5354    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    1.3667   -0.2052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0497   -0.8893   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950   -1.6748    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    0.3002    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    0.5128   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    1.0115   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -0.1400    0.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2998   -3.1139   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    2.7626    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -1.6468    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302    1.0572   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.4785    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.4471   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116   -0.8421   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -1.4356    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -1.6862    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -1.1511   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    0.2952    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -0.7654    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    0.6733    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    1.5902   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    0.1124   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    0.2683    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -3.6361   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731   -3.1114   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    1.1115   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419   -0.2551    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181   -3.3911   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692   -4.7819   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    4.5207   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -3.0101    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 39  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65254

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
72
94
64
83
91
82
67
39
59
37
89
33
93
63
2
23
50
5
12
41
26
75
78
13
48
74
10
81
20
56
27
54
35
17
36
25
96
80
99
30
43
79
21
9
47
32
57
22
73
40
51
58
24
29
85
4
97
70
77
55
53
61
60
84
6
18
3
49
31
66
19
28
14
42
65
16
62
95
86
7
11
92
8
71
90
46
87
45
34
38
68
98
52
15
88
44
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.36
13 0.06
15 0.57
16 0.33
17 0.27
18 0.66
19 0.66
2 -0.57
27 0.37
3 -0.57
35 0.36
36 0.36
37 0.36
38 0.36
39 0.5
4 -0.65
40 0.5
5 -0.57
6 -0.73
7 -0.99
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 1 3 18 anion
3 4 5 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0000FEE600000001

> <PUBCHEM_MMFF94_ENERGY>
14.5781

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.015

> <PUBCHEM_SHAPE_FINGERPRINT>
11036077 51 17839465483986230905
11056379 131 18341060626755592764
11552529 35 18340205176818628072
12969540 37 17689428708840873455
13103583 49 17916603041156892883
13167823 11 18335704875979036512
13255334 9 18341335479320566062
13583140 156 17559936754794582016
13631057 29 18410576219114693826
13955234 65 17333093521982126425
1420 369 18410856611422626903
14576447 43 18260265295780175638
15042514 8 18411986841283835649
15099037 8 18335144197647057717
15250474 111 18189326884267921018
15352361 1 18338234985278906111
17492 89 18412263917818805662
19141452 34 18119249454762916660
20281475 54 18261672550652467012
20621476 51 18044641019481669634
21054139 6 18187085062232716230
23503958 8 18340765944928448688
23559900 14 18340757187395797208
23598288 3 18343866606453104541
314194 84 18051416468172765567
3421961 26 17981323701492320563
463206 1 18120374512835648435
5924683 9 18411416172498736449
59755656 520 18124310507266085325
633830 44 16517111518509477976
77188 2 18195809789883486453
7970288 3 18267584796242478911

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
11.71
4.39
0.96
4.17
0.09
-0.11
13.2
0.26
-6.5
-0.37
0.38
-0.25
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.807

> <PUBCHEM_SHAPE_VOLUME>
209.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$