13640687
  -OEChem-09272321093D

 32 34  0     1  0  0  0  0  0999 V2000
   -0.2626   -0.9379   -1.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.7332   -1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704   -0.5447    0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    1.5133   -0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -0.1601    0.0325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7927   -1.4982   -0.0075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8599    0.7460    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.0007    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    0.5486    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -1.1554    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -1.8633    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -2.3931   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    2.1352    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -0.4223    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.6460    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    2.7802    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    2.0417    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107    0.2978   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    1.2134    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    1.1871   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -1.2555    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -2.5897    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -2.1830   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -2.2661    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -3.4498   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    2.7267    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -1.0622   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -1.0548    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    0.0925   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    3.8659    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    2.5609    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -0.0625    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13640687

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
13
12
5
3
7
9
11
4
6
14
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.28
10 -0.29
11 -0.29
13 -0.15
14 0.06
15 -0.15
16 -0.15
17 -0.15
18 0.66
2 -0.28
21 0.15
22 0.15
26 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.5
4 -0.57
5 0.56
6 0.56
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
3 3 4 18 anion
6 7 8 13 15 16 17 rings
8 1 2 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00D023EF00000001

> <PUBCHEM_MMFF94_ENERGY>
67.6027

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.441

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122343472088962762
10608611 8 18334855013647006373
10922049 32 18265337381135773649
10948715 1 18265895950528586152
10967382 1 18410012160701286840
10980938 120 18411698798521472553
11471102 20 18410009935707682989
116883 192 17911805660822681309
12644460 14 18410017632368043211
12730499 353 18336275647078577099
13009979 54 17487630619061765651
13134695 92 18338231557672873404
13140716 1 18193828474019044672
13380535 76 18263644129134459120
13464514 151 18408892831914981152
15442244 35 18196656194292037817
15536298 74 18413107242904493665
15906896 17 17762054741526347526
16945 1 18410865386240720650
18186145 218 17967813795868467447
20511035 2 17974858568620503316
20645477 70 18411696561365660055
21041028 32 18267860580154764044
212916 134 17912907655527325352
21452121 103 18411127018284044120
21524375 3 18266739267046127225
221490 88 18335991925702407043
22289505 5 18337665317975489725
22892500 29 18261109651674196367
231179 274 18334288777758721685
23419403 2 16446401934063982770
23558518 356 17685208770112250322
23559900 14 18339356366668962075
25 1 18336262448459544308
2748010 2 17977116969920209304
298252 57 17987800850960231102
3060560 45 18131356293196912342
3071541 37 18335989743906214036
3286 77 18114461145758285238
42630746 31 18412824711302459683
474 4 18263362649894864689
5104073 3 18408606929549636673
5895379 119 17343794681454781145
6138700 20 18410860937192613780
7364860 26 18412262826437604746
7832392 63 18271801371377654132
81228 2 17188395084972290808
81539 233 18335137634862858140
8272917 22 18412831274292030397
84936 182 18201999983769473144
9709674 26 18335987540799241123
9999458 23 18260548969695648660

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
7.01
2.7
0.88
10.89
0.48
-0.01
1.76
0.22
-2.8
-0.1
-0.1
-0.4
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.062

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$