29900149
  -OEChem-04192418393D

 27 27  0     1  0  0  0  0  0999 V2000
    1.4728    0.9498    0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -1.6929   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871   -1.3165    0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -1.1793    1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.2457   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1317    1.0218    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995   -0.0724   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.1467    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    1.2109   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    2.2646    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    1.1704   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    2.3388   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889   -1.2906   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.9257    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -2.5779   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -0.1489   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -1.1081    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    1.5931   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    2.0780   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    0.7334   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    3.1782    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    1.2478   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    3.3065   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -3.1353    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -2.3602   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.1836   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -2.4549   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29900149

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
95
13
85
101
100
109
48
99
17
33
46
105
74
14
56
7
88
104
32
73
86
98
43
47
78
92
15
40
108
103
72
107
38
2
50
110
27
30
60
94
75
81
67
106
84
87
3
53
111
91
18
102
22
25
65
8
16
62
20
80
51
36
69
71
83
24
6
52
37
45
5
93
49
41
35
28
9
77
26
11
57
10
4
34
39
58
19
31
55
54
66
64
44
21
42
90
29
79
12
63
61
89
82
59
97
76
23
70
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.42
14 0.66
15 0.06
17 0.15
2 -0.65
21 0.15
22 0.15
23 0.15
27 0.5
3 -0.57
4 -0.57
5 0.34
6 0.08
7 0.09
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 4 14 anion
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
01C83D7500000001

> <PUBCHEM_MMFF94_ENERGY>
42.1152

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411705357068701342
11769659 78 18334290963659509968
12553582 1 18268427017621655807
13296908 3 18342455924401976040
14115302 16 18267021661314806772
14178342 30 18118948214509980714
15375462 189 18264213684779347115
15669948 3 18410856546781378532
16752209 62 18339066095883753771
16945 1 18194681471229177913
20281407 28 18270402805667236113
20281475 54 18342180011402612947
20291156 8 18338518650430143631
20645476 183 18044657490601686309
20645477 70 18338510971260831023
20711985 365 18410011005339026165
20871998 184 18273211976282322869
20871998 22 18267864067894840969
21296965 67 18411135883291624137
21501502 16 18408608045682171380
21634736 98 18334018298177772606
23184049 29 18411127026895123016
23463225 33 18410857667878619031
23552423 10 18187365424026757896
23557571 272 18343575244614145984
23559900 14 18127403459397011154
23598291 2 18041573429368691084
23598294 1 18412553093402450033
2748010 2 18339907320984492721
3082319 5 18187370921679706020
34934 24 18196366133622636509
58051976 100 18187929409056540325
603831 33 18261675973398348332
7364860 26 17767124581078572337
74978 22 18337108939279644540
81228 2 18335415794536669393
9939556 21 18187930513021670124

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.35
2.65
0.87
2.24
0.05
-0.06
3.01
0.58
-1.32
0.26
0.59
0.13
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.119

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$