7172
  -OEChem-04262402493D

 25 25  0     1  0  0  0  0  0999 V2000
   -1.5330    2.3573   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -0.8716   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -1.1713    0.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    1.0957    0.3086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4828    0.1224   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    0.5759    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.4080    1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.2569   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -0.0786    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.2299   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3975   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563   -2.0672   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    1.2886    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -0.0022   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.5785   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.6515    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.3911   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -1.0382    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -0.2047    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.4742   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    2.6791   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661   -1.6664    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -3.0303    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -2.2577   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -0.9237    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7172

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
3
10
9
8
1
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 0.08
12 0.27
16 0.15
17 0.15
18 0.36
19 0.15
2 -0.53
20 0.15
21 0.4
25 0.45
3 -0.9
4 0.42
5 0.27
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001C0400000002

> <PUBCHEM_MMFF94_ENERGY>
24.521

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131346423187868697
11471102 22 16630529531052736842
11543360 7 18336564745875348510
11769659 78 18334853879649124234
12138202 97 18194675965191790069
12500047 106 18121492462546249940
12716758 59 18124596379560663513
12932764 1 17749388118281557516
14128692 85 17895194445408528085
16945 1 18264200327188521808
17844478 74 17704071798024147232
18534176 82 18199463273057695061
20201158 50 17703508800820830439
20281407 28 18272657860997728711
20361792 2 18264489658261706047
20711985 344 18337101290180104889
20715346 28 17774424028279437608
20871998 22 18268146651052072891
21061003 4 16917072148328980224
23402539 116 16805604716731876150
23402655 69 15068605081708251871
2748010 2 15480716200311029012
29004967 10 16917068811255520064
568465 68 17060341833359246034
81228 2 18411982430162785057

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.2
1.65
1.15
0.41
0.23
-0.05
-3.24
0.05
1.76
0.12
-0.57
0.06
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.085

> <PUBCHEM_SHAPE_VOLUME>
135.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$