7015683
  -OEChem-06042102473D

 35 34  0     1  0  0  0  0  0999 V2000
   -2.8379   -2.1879   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    0.7430    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301   -1.1694    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.7992   -1.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.0996   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -0.3271    0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -0.0378    1.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    1.3594   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -0.0002    0.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2617   -0.3978    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    0.0382    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483    1.8580    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    1.3552   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    0.0775    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -0.4973    0.5012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4387   -1.1489   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    0.0346   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    2.0974    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    0.0809    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -0.8649   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -1.4914    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    0.0103   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -0.3070    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.1362    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041    2.9002   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    1.8179    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    1.2759   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    0.6487   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    2.3494   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    1.0847   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -1.5922    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -0.3879    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    0.9791    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -2.9128   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -0.4436   -2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 34  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7015683

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
120
3
45
44
48
96
88
114
116
82
59
107
50
15
42
89
95
70
85
83
132
81
105
37
127
125
113
61
133
17
118
72
39
123
4
66
13
84
124
7
30
102
10
62
90
58
80
76
18
128
119
86
14
71
54
52
64
41
34
46
31
101
122
126
77
63
2
78
43
108
137
73
35
109
136
16
121
33
47
92
129
20
38
87
32
100
93
135
65
27
130
29
91
97
67
8
79
49
56
60
131
26
75
25
24
19
21
51
104
11
28
36
69
5
68
94
74
115
55
22
134
12
103
111
112
110
40
106
99
98
117
9
23
53
57
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.06
14 0.57
15 0.33
16 0.66
17 0.66
2 -0.57
20 0.37
3 -0.57
32 0.36
33 0.36
34 0.5
35 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 1 3 16 anion
3 4 5 17 anion
3 8 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
006B0D0300000001

> <PUBCHEM_MMFF94_ENERGY>
21.3587

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.943

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18412548725415428875
10912923 1 17749106699281515600
11543360 7 18261115200988136210
12186901 62 18410290303152400663
12553582 1 15841557344960604126
12616971 3 17386003932064538616
12670546 177 18340495581190355900
13167823 11 18114174212142022274
13296908 3 17561078120393256818
14386348 63 17489308607050003190
15239154 128 17821728308319629388
15375358 24 17417800747735995538
18186145 218 18272367577116791528
19026448 5 17967247585665681594
19433438 15 17968094196834289816
1986462 14 18410289203250376243
20300324 65 17894630374700803069
20325693 3 18413109442455263429
20645477 56 18411417268169175025
20645477 70 15841550730769185500
20871999 31 18411419527073818903
21652331 79 17095527266252344125
22079108 93 16081664313452535921
22094290 60 18410008845118123883
22485316 2 14979949264147255584
23175994 123 17060338539704574865
23402539 116 17385995144708910024
23557571 272 18341620321071082021
23559900 14 18130507427729765366
3268164 11 18261384572725953471
4175511 318 18335130952305130837
474 4 15647342974042339742
58051976 100 18409447007719656571

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
10.93
1.59
1.47
6.29
0.43
-0.12
1.25
-1.09
-1.83
-0.44
0.54
-0.01
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.485

> <PUBCHEM_SHAPE_VOLUME>
187

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
