64982
  -OEChem-06282408403D

 50 53  0     1  0  0  0  0  0999 V2000
    2.9290   -0.0447   -0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.8147    1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    1.5517    1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.9337    3.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162    2.4364   -1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    1.4181   -3.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.6209   -2.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.3571    0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -3.3725    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -4.0953   -0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -3.3537   -1.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    1.5618    1.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9936    0.5007    1.7259 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9579    1.2905   -0.4713 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6776    0.2719    0.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5864    1.0127   -1.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7101    0.4899   -2.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -1.1762    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -0.2432    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -2.4652    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -0.6023    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -1.8902   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -2.8274    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770   -2.2422   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    0.0313   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971   -1.1744   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687    1.1337   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0326    0.8553    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386    2.4603   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602    1.8966    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661    3.5016   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5269    3.2196    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    2.5654    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -0.4413    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    0.4534   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    1.1771    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    1.8975   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    1.8099    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    0.9875    3.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    3.1863   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057    0.7576    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    1.0929   -4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -1.4229   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937   -2.9438    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -4.2245   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -0.1602    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    2.7088   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0194    1.6778    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    4.5319   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2489    4.0305    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 38  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5 14  1  0  0  0  0
  5 40  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7 17  2  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 20  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 10 45  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64982

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 -0.57
12 0.28
13 0.28
14 0.28
15 0.56
16 0.34
17 0.66
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.08
22 0.09
23 0.08
24 0.47
25 0.05
26 -0.14
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 -0.15
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.15
42 0.5
43 0.15
44 0.45
45 0.45
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
6 -0.65
7 -0.57
8 -0.16
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 6 7 17 anion
6 1 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 27 28 29 30 31 32 rings
6 8 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0000FDD600000001

> <PUBCHEM_MMFF94_ENERGY>
101.575

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18340477894595165643
10411042 1 17691673907575609511
10615611 76 17749112230967303733
10721379 63 18056765321147532626
11720765 8 17630050343692503014
1200032 147 17169295739844366886
12107183 9 18264469716797493682
12390115 104 18272936038030406803
12422481 6 17240755125946514357
12633257 1 15936412251305747473
12661589 4 11166782479093282797
12788726 201 17535481644212771762
13075007 39 12901542473133376446
13540713 5 18195782168780286867
13617811 41 18194680591457513831
13627167 48 17630900313441550345
13782708 43 10951179223065900953
14294032 229 18334565850668182757
14790565 3 18410289233526429977
14840074 17 17603878792849328925
15131766 46 16371864017960895941
15163728 17 18409175389592884615
15183329 4 15913329070444682225
15513586 35 17242745435604148237
17134984 74 14117500056896844061
19304671 126 17346315964717559657
19315092 285 13325736099387205078
20567600 9 18193851340087266333
21033650 10 18264784323014540786
21302155 148 18335981996033359273
22122407 14 17458641037487321449
22149856 69 18266471910903721241
23559900 14 17917438644176329268
245318 6 18262246499895905277
24771750 20 18271532991846868127
249057 25 17676761088842125111
3388396 114 17258493873608407237
3472631 163 18410856598379352740
38570 142 17458930179117045982
4066623 53 17844815780945513960
44249763 50 17916854841687525345
513532 50 18059292050475711444
5219985 13 18411133615691394623
5223283 242 17202506427751777361
57724786 102 16805614710983533524
59025328 239 14907912548293643480
5951187 136 18131062749694922408
59682541 52 15697996293586792713
6700243 42 17766590179530344294
7288768 16 18113052723678250275
7808743 9 18411410722659809841
7970288 3 9799699198527898208
960060 61 14907893864679581217
9849439 229 18409163295038468187

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
15.76
4.13
2.04
8.27
2.32
-0.91
-18.37
-0.95
4
-0.53
-5.06
-0.69
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1312.235

> <PUBCHEM_SHAPE_VOLUME>
314

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
