11404055
  -OEChem-04262410353D

 35 37  0     0  0  0  0  0  0999 V2000
    0.3017   -1.5690   -2.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601    1.5229   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    4.9103   -0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -0.5482   -1.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -0.6756    0.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    0.6362   -0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    3.7172    0.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -1.5818    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -1.0881   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -0.0897   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -0.1721    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -0.7238    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -1.0875   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -2.9353    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    0.4264   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -1.2208    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    0.2735    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -3.4320    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.5748    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    0.8674    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    0.7907    1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.6033   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.9506   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -0.5069   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -3.6130    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894    0.4868   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -0.6218    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    0.2225    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -4.4864    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.9630    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.9503   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    1.2699    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    1.1346    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    3.1948   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    5.4064    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  2  0  0  0  0
  3  7  1  0  0  0  0
  3 35  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 31  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  2  0  0  0  0
 12 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11404055

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.12
11 0.18
12 0.12
13 0.63
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.63
23 0.39
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.37
32 0.15
33 0.15
34 0.06
35 0.4
4 -0.55
5 -0.63
6 -0.55
7 -0.51
8 0.09
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 anion
1 4 donor
1 5 acceptor
1 6 donor
1 7 acceptor
6 10 11 15 17 20 21 rings
6 4 5 9 10 11 13 rings
6 8 12 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
16

> <PUBCHEM_CONFORMER_ID>
00AE031700000001

> <PUBCHEM_MMFF94_ENERGY>
68.7076

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17547336256771491301
10319926 262 18339346531990115066
10498660 4 18410008806331971529
11582403 64 17340922829901963874
11595378 159 18040718073488197898
11640471 11 17603593988655368764
11725454 13 17558515128951123546
11796584 16 9078301923832815848
12107183 9 17900245426376756322
12156800 1 11262922732084997717
12173636 292 18337105649307945437
12236239 1 17241040045308122027
12403259 415 17917720140643791666
12596602 18 17168151177766812232
12788726 201 18042980941353756442
13583140 156 18201426017894655442
13965767 371 17318451990495692725
14081887 123 18409729568837673049
14739800 52 17973441302892114548
15961568 22 17977944915087940960
17818456 19 18189601775101607874
18219364 16 17203046395546057874
18915476 22 17274555238460324622
20510252 161 18411143528233288379
21033648 29 17774998033794988786
21033650 10 18116175358275670478
21427221 339 17750785546358152128
21591340 35 17190941554119193424
22149856 69 17901126131524053777
22956985 138 16674152955564473258
23366157 5 16962390998797167303
23402539 116 18268707384739832575
23557571 272 18340782514690847519
23559900 14 18339371786044861518
238 59 16701446867408871140
3187 122 18194384817838050065
350125 39 17975426711310919251
469060 322 18264510510354296403
57124632 79 17471004787895873157
7808743 9 18336555932207434844
81228 2 18267611115980916875
84936 182 17619627986646050513
90316 7 18337675342360378891
9981440 41 18117834405046982633

> <PUBCHEM_SHAPE_MULTIPOLES>
435.8
8.27
4.28
1.45
7.59
5.54
-0.48
0.82
2.09
-6.64
0.34
1.38
-0.52
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.437

> <PUBCHEM_SHAPE_VOLUME>
231.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$