23516918
  -OEChem-05032418033D

 27 29  0     1  0  0  0  0  0999 V2000
   -3.9357    2.2320   -0.0638 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -2.1216    0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    0.7391   -1.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -2.1924    0.0462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -0.0332    0.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4816    0.5697   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    0.0296   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.5687    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    0.5514    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.2616    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.6353   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    1.3324    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    1.1249   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.5161    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    0.8944   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -0.4152   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -0.0864   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    1.5403   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.3508    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    1.1171   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -3.1942    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    2.6757   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    1.5506    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    1.7664    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    2.1329   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -2.5265    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368   -0.5848   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23516918

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.12
11 0.41
12 -0.29
13 -0.15
14 -0.15
15 0.18
16 -0.15
19 0.15
2 -0.57
20 0.36
21 0.37
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.9
4 -0.55
5 0.34
6 0.27
7 -0.14
8 0.57
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0166D6F600000001

> <PUBCHEM_MMFF94_ENERGY>
37.8246

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18335985259591208649
10498660 4 18410855469209363037
10608611 8 18411978044642265217
11725454 13 16771226384986332800
12173636 292 18050563246933301356
12491281 212 18260554462615941640
12932764 1 18060420239826982231
13132413 78 17622162360942682456
13140716 1 18336263423501516867
13380535 21 18411426098379056643
13464514 151 18201449025606964416
13538477 17 17679575911670992682
13693222 7 18335417941930217605
13764800 53 18409175432632066017
14614273 12 18261662762115999173
14897335 6 18410288091064921117
15219456 202 18412823573188971347
15490181 7 18057876038397283090
15775835 57 18413394224150636057
16945 1 18265894855180134787
17357990 137 17749674107490403772
1813 80 16951390058875589602
18186145 218 18060150846192478568
18981168 100 18042391465808740629
20510252 161 18198065991484275281
20511035 2 18411135805681954727
20525323 117 18335131046762691103
21501502 16 18411132515852842579
2334 1 18410292514828592299
23402539 116 18125711529190536956
23419403 2 17117715226591361674
23493267 7 17822583784015608026
23559900 14 18201449112419018124
25 1 18131361786191116441
2748010 2 18409453565997697591
276578 36 18410300202477050512
305870 269 18408036312457131450
3071541 158 18120656825272270870
350125 39 18337959982822646123
5104073 3 18336551508897016329
53812653 166 18271527588676918504
7364860 26 18270680861871415918
77492 1 17459461324558155888
81228 2 17335053945981266018

> <PUBCHEM_SHAPE_MULTIPOLES>
315.31
5.84
2.32
0.98
2.3
0.47
-0.01
-3.27
-0.17
0.42
0.1
-0.76
-0.29
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.186

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$