69935554
  -OEChem-04192401503D

 37 38  0     1  0  0  0  0  0999 V2000
    3.1755    2.3929   -0.0888 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.8303    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -3.4915   -0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -3.6165    0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.0305    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    2.6857   -1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    1.8938   -0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.5298    0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    3.1869   -0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -0.7773    0.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    0.5131    0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    0.0570    0.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    2.7339   -0.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -2.2883   -0.4375 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5707   -2.4982   -0.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9075   -1.2378    0.6765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4105   -1.6221    0.8337 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3786   -0.0908   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -1.0052    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -3.9096   -2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.0015    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    2.3424   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.5803   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -2.6634   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.4216    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -2.3453    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -0.3801   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    0.1890   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -3.6886    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -1.9709    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -4.8348   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -4.1120   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -3.1557   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    3.5125   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156    2.5611   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    2.0918   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791    3.6787   -0.6598 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
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 19  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69935554

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
82
15
106
101
54
72
65
98
77
78
85
75
81
55
108
96
113
118
109
47
30
123
60
104
84
88
92
86
102
119
125
100
99
126
116
22
8
53
66
46
73
32
20
44
29
112
115
49
76
87
93
74
31
61
21
128
117
67
23
111
127
4
13
37
28
97
16
35
68
57
89
107
94
64
122
51
120
79
91
41
62
18
36
25
110
26
114
124
7
121
95
83
43
5
56
90
19
103
38
58
39
48
105
17
129
10
80
63
11
45
24
34
14
40
52
6
9
33
70
42
12
69
3
71
50
27
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 0.31
11 -0.71
12 -0.57
13 -0.8
14 0.28
15 0.28
16 0.28
17 0.54
18 0.28
19 0.04
2 -0.56
20 0.28
21 0.43
22 0.72
29 0.4
3 -0.56
30 0.15
34 0.5
35 0.5
36 0.37
37 0.37
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 12 19 cation
3 11 12 21 cation
4 1 6 7 8 anion
5 10 11 12 19 21 rings
5 2 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
042B21C200000001

> <PUBCHEM_MMFF94_ENERGY>
28.5724

> <PUBCHEM_FEATURE_SELFOVERLAP>
73.839

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 17833836353486427854
11221954 11 18260836968590570865
116883 192 16828403935772793622
11833330 49 17260177217277957314
12173636 292 18122061168024743390
13134695 92 17902785267581712502
138480 1 17977101254197159792
14648413 74 18192997019599989763
15210252 30 17108213208365026484
15806764 133 17689460199688702841
17134986 127 18412546500696345670
17980427 23 17977067250904115611
20567600 299 18125148342972385088
20600515 1 17250065622791025063
20621476 13 17975404724883091053
21524375 3 18339368564460342410
21860390 5 17837202676118209525
23559900 14 18123742068069256585
238 59 18195502866750202605
26353 1 16835465055143790167
3060560 45 18056758728499191278
5939293 188 18047746005842141194
7164475 11 17982157131238187654
7364860 26 18266459789255505009
81228 2 17333084729393144514
9709674 26 18051974719690453911
9862522 239 18262785372046549600
9981440 41 18261951954927323800

> <PUBCHEM_SHAPE_MULTIPOLES>
389.72
6.84
5.57
1.18
1.93
1.07
-0.34
-8.59
-0.28
-1.85
-1.95
-0.27
0.77
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.138

> <PUBCHEM_SHAPE_VOLUME>
229.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$