13718581
  -OEChem-05012417283D

 32 34  0     0  0  0  0  0  0999 V2000
    0.4671   -1.8630    0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    2.8707   -0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    0.3662   -0.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490   -0.4286    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -0.4057   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    1.1528    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.2478   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265    0.2671    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    0.4924   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -0.7778   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    1.6611   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -0.7008    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    0.5304   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.7749   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -1.8777    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.5890    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170   -1.8171    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665   -0.5862    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    0.2921   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -1.0558   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    1.5906    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    1.9822    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -2.0390    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765   -1.7417   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    0.8871    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -0.4656    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -1.0289    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    2.5956   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -2.8501    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    1.5374   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960   -2.7310    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   -0.5418    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13718581

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.47
11 -0.14
12 0.09
13 0.09
14 0.47
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
27 0.36
28 0.15
29 0.15
3 -0.84
30 0.15
31 0.15
32 0.15
4 -0.9
5 0.37
6 0.37
7 0.27
8 0.27
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
6 12 13 15 16 17 18 rings
6 3 4 5 6 7 8 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00D1543500000001

> <PUBCHEM_MMFF94_ENERGY>
49.8417

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260828237143746827
10319926 262 18267846321606874402
10608611 8 18343016671148262640
10618630 7 18336830882737841692
10646746 165 18340485569632170616
10967382 1 18194124255315208853
11132069 177 18411700997781871123
11543360 7 14779832727595953099
12032990 46 18337678615199116243
12236239 1 17458063755591120692
12403259 226 18413384332841180800
13140716 1 18265339580670868897
13288520 33 18410295783478039766
13581323 91 18408882941042979388
13675066 3 18343581875637553162
13862211 1 18408882975608907307
14115302 16 17531533182103372071
14178342 30 18262791844667538960
14866123 147 16761710889516696626
15196674 1 18410294756796122637
15209294 21 17916598535646502745
15219456 202 18131911551032600452
15536298 74 18272371983621497898
15848700 24 18339921618566273719
16752209 62 18187359913483269531
16945 1 18408326566621353653
17804303 29 18411984671491920824
1813 80 17603868922439008148
18186145 218 18060147500739827162
19049666 15 18057607564518432724
19141452 34 18059296560629585751
19784866 240 16443331049827334546
200 152 17418088819555496007
20510252 161 18343018869786494144
21267235 1 18336555992452820163
2297311 6 18340498815279565788
2334 1 17977108177990292093
23366157 5 17680147666154942333
23402539 116 18341604936967687351
23463225 33 18335139851245252829
23557571 272 18271814488545581076
23559900 14 18412547600529642604
23845131 108 17476657382107820633
2748010 2 18193837274391034229
335352 9 18409731725449508117
34934 24 18409440367884878735
4340502 62 15267071367301930815
43471831 8 18260824848114208050
474 4 16662069138872284964
5104073 3 18411983589123103456
59755656 215 18337391513535939663
69090 78 17989200460416527318
77492 1 17313107428061190468
81228 2 18335715918076580833
8809292 202 18261117408591023787
9709674 26 18271248218403170038

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
8.34
2.17
0.84
3.48
0.67
0.01
-2.3
1
-1.45
-0.09
0.73
-0.02
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.657

> <PUBCHEM_SHAPE_VOLUME>
188.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$