717
  -OEChem-04232407573D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.5362    0.1435   -0.0084 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.9454    0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -0.1792    1.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.3366   -1.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -1.6931    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -0.2701    0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    2.1071   -0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930    0.5419   -1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    1.5712    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -0.8826    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    0.0358    0.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6994   -1.2967   -0.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2169   -1.2711   -0.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5001    0.2064   -0.5508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9737    0.6451    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    0.7329   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -2.1564    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -1.9094   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    0.4151   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.8892   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    1.5758    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    0.1919   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    0.6604    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.8558    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -2.1867   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -1.7391    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843    2.4176    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    0.7668   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    1.9982    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
717

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.56
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.55
7 -0.68
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
5 2 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000002CD00000001

> <PUBCHEM_MMFF94_ENERGY>
4.5168

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.139

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17386288680022379075
13705890 14 18113902628189923434
14415576 193 18272097049779823868
15219456 202 18040428863212077093
15775835 57 18272372000811734948
16945 1 18265053539996248666
18186145 218 18041006085410498443
187816 3 16773527650186187656
19026448 4 17749387036023470231
20279233 1 17022624173985012913
20281475 54 17846493708418763367
20645477 70 18337955592939256438
23402539 116 17385715919873075980
23402655 69 18130787828758839325
23557571 272 17385721392336806917
3286 77 17532083913307554410
449060 62 18410298021071747740
474 4 18042411394631541140
4990 188 17561096803875580044
633830 44 18271813371674599823
81539 233 18260267477739340318

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
7.63
1.6
1.15
5
0.12
0.03
2.24
0.28
-1.12
0.06
0.27
-0.19
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.487

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$