19807245
  -OEChem-05042403423D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.7637   -2.4611   -0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.6796   -0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -0.4798    0.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    0.6812    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.6194   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -0.1163   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    0.9022    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -1.5176   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    0.1519   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.7376    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -0.8720   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    1.4885    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620    0.1866    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.0082   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    1.2304   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -0.2393    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    0.5986    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    1.9234    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -2.6159   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    2.7587    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -1.8822   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871    2.3109    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   -0.0024    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    1.4957   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    1.8935   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -0.7562    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    0.7567    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  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
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19807245

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 -0.15
18 0.15
19 0.37
2 -0.55
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.62
4 0.03
5 0.12
6 -0.01
7 -0.18
8 0.62
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
012E3C0D00000001

> <PUBCHEM_MMFF94_ENERGY>
51.4871

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18261951847796123501
10922049 32 18334858315991391491
11471102 20 18341892974532996236
11543360 7 14836117805848015872
11615757 297 18131352998983343593
12119455 92 18409444786889164251
12236239 1 17203609259863649881
12403259 415 18335139778125671229
12592029 89 18335137557759389898
13140716 1 18341043142492246546
13214271 11 18259703406904995341
13583140 156 16951103162706165164
13675066 3 18260268576929253672
14289901 80 16805328781487491352
14911166 2 18342743992543811526
15196674 1 18411981394553199726
15219456 202 18333733490153309933
15309172 13 18413111658289168459
15375358 24 18260828176945385985
15653759 3 17749111084258631601
16945 1 18343022164516708374
18175812 5 18186522098681847029
18186145 218 18202005429966754268
19784866 240 14189033115854219900
200 152 18131063832142192317
20279233 1 18187651288712947321
204376 136 18413390951222156143
20645477 56 18337383954715362172
20645477 70 18270678666984807454
21033648 29 18337939147594136048
21501502 16 18196649816486934910
22854114 111 18410575080457892900
22854114 59 18409451388317234249
231179 274 18334292050502416220
23184049 59 18410293614187310804
23402539 116 17988918972565464052
23402655 69 18202561765496602964
23493267 7 17967527952382834289
23557571 272 17313669235521721613
23558518 356 17758387857467970120
23559900 14 17531530854357938618
25 1 18342172254543957428
335352 9 18412825768566203798
350125 39 18053103109839097027
4047638 21 18342740723957660896
4990 188 17775290464779694708
5104073 3 18410292540271297458
633830 44 17917442981666225413
69090 78 18413105091009989727
77492 1 17131829829271728141
81228 2 17762318615505520163
8272917 22 18129666266694833543
9999458 23 18113621188147743342

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
9.04
1.8
0.83
1.24
0.56
0.03
-2.93
0.68
-0.65
-0.21
0.64
-0.06
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.384

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$