12480412
  -OEChem-04232410353D

 26 27  0     0  0  0  0  0  0999 V2000
    1.7996    1.6863   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -0.5634   -1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.5834   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    0.5368    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -0.7010   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -0.4042   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    1.0863   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    0.6255    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -1.8861   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    2.9804    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.2582   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.5666    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -1.8107    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -0.7634   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -0.5451    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    1.5794    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -2.8506   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    3.2068   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332    3.6020    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    3.1982    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -2.3337   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   -0.5338    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -2.7247    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.6606    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548   -1.2778    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    0.4681    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 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>
12480412

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.3
11 -0.14
12 -0.15
13 -0.15
14 0.49
15 0.06
16 0.15
17 0.15
2 -0.57
21 0.15
22 0.15
23 0.15
3 -0.48
4 0.12
5 0.03
6 -0.01
7 0.62
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 3 4 5 6 7 rings
6 4 5 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00BE6F9C00000001

> <PUBCHEM_MMFF94_ENERGY>
49.7078

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335701671632889883
10465860 71 18268169641917186726
10967382 1 17978511158890037045
11132069 177 18343017770285175219
11543360 7 15575001727099889483
11578080 2 17315324060741146772
12032990 46 18411143566803714639
12382932 28 18413666911386927995
12553582 1 18409452487676166987
13140716 1 18410574028164447563
14144814 61 18410011013776259362
15375462 189 18040996228466089299
15536298 74 18271246135438820712
16945 1 18338516339579190405
17804303 29 18342176644148233514
20510252 161 18200028422060622608
20871998 184 18201717319181221015
21267235 1 18410022056169014091
21501502 16 18266179607348579191
21501925 9 18339913926248314890
22721475 48 18411985745260027598
2334 1 18194401319049276579
23402539 116 18272076181214006935
23463225 33 18337107972558230729
23552423 10 18189056571572920125
23559900 14 18269836428868223238
2748010 2 18339637966178228901
43471831 8 17257083195746757369
5902787 121 18262512714331742730
7364860 26 18053947530522065713
77492 1 17676211221606844786
81228 2 18338527317526272161
8809292 202 18261397779576717971

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.83
2.37
0.77
2.25
1.52
0.05
-2.38
0.32
-1.08
-0.01
0.61
-0.1
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.486

> <PUBCHEM_SHAPE_VOLUME>
161.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$