125559
  -OEChem-05082400413D

 27 29  0     0  0  0  0  0  0999 V2000
    3.2721    1.0757   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -1.3295   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664    0.3561    0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    0.2488   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    1.4367    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -1.0266    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    0.8156    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.5927    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    1.4625    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -1.3953    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    0.6471   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -0.7341    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751   -0.7850   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -0.1791   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    0.2393   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    1.7593    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    2.2835   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -1.8811   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -1.2785    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    2.5424   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -2.4756    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925    1.2153   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091   -0.6226    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -1.7164    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840   -0.9077   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -0.2382   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -0.2045    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  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
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125559

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.08
12 0.08
13 0.27
14 0.56
2 -0.36
20 0.15
21 0.15
22 0.36
3 -0.9
4 0.27
5 0.14
6 0.14
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 11 12 14 rings
5 4 5 6 7 8 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001EA7700000001

> <PUBCHEM_MMFF94_ENERGY>
31.827

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410859853890255117
10608611 8 18408880724360267997
10967382 1 18410293639766983082
11132069 177 18411694404716992970
11401426 45 18413100675778107281
11471102 20 18409726274761267901
11806522 49 18410854391087513047
12032990 46 18411141303107841455
13221675 6 18411417310807449119
13380535 76 18409450297211275515
13690532 89 18409165497913676667
14115302 16 17895485807384376951
14144814 61 18411138004588737041
14251717 144 18411135844426071335
14252887 29 17989497307065274974
14325111 11 18410293588227609380
14576447 43 18128522946554080639
14911166 2 18409736166329446078
15196674 1 18410573959476735821
15536298 74 18343301474676849552
16945 1 18410006637225436768
17844478 74 18040157292788854901
18186145 218 18113334180878660895
18522853 276 18413669101820268336
193761 8 17762056944622634468
19422 9 18272375235038172681
200 152 18201432584925472295
20201158 50 18408887325782751395
20510252 161 18201157650525051553
20645477 70 18410854330626168383
21267235 1 18411146817909393374
21501502 16 18265897943097954024
21501925 9 18337100194773404050
221490 88 18119533386714108683
23402539 116 18342730806704101421
23402655 69 18411974737839161981
23463225 33 18336546032238583118
23559900 14 18338511946397677210
2748010 2 17977950407854402240
2871803 45 18333726897383876375
4990 188 18060147526319649334
5104073 3 18411419479639282057
528886 8 18410851083604031594
537710 114 18410298033524139556
53812653 166 18270958050591948296
69090 78 18342172289014803391
7364860 26 18269555103814798400
8809292 202 18187651340110585115
9709674 26 18411424990072279143

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
7.23
1.51
0.61
3.39
0.09
0
-1.09
0.35
-0.23
-0.03
0.07
0
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.239

> <PUBCHEM_SHAPE_VOLUME>
149.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$