13728590
  -OEChem-06181316513D

 22 23  0     0  0  0  0  0  0999 V2000
   -2.8668   -1.8535   -0.7056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    1.2048    0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    2.2191    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.8370    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -0.2581    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    2.2516   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    0.0445    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    0.6189   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -1.5616    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -1.0510    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.6827   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -1.7691   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    2.4817    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    2.9532   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    3.2265   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752    2.1403   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    1.4570   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -2.4311    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -0.6192    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -1.7716    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -0.8509   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -2.7807   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13728590

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 0.35
11 -0.15
12 -0.15
17 0.15
18 0.15
2 -0.7
21 0.15
22 0.15
3 0.14
4 -0.14
5 0.09
6 0.25
7 0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 2 3 4 5 6 7 rings
6 4 5 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00D17B4E00000001

> <PUBCHEM_MMFF94_ENERGY>
32.9541

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.248

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17978230783229833818
11206711 2 18335425668312535342
12138202 97 17972876960434814132
12423570 1 16765330515600939021
12524768 44 18124038922812294047
14128692 85 18272375325063849679
14251717 144 18051968418519685191
161256 15 18340485681000724416
16945 1 18122344575620692528
193761 8 18410293605434079697
20201158 50 18262513822665387435
20645476 183 16884452769295914366
20645477 70 17905035212565780871
20871998 184 18269561528969354519
21040471 1 17759805840788927480
21501502 16 18409168775110808616
2334 1 18410014351060546922
23388829 49 18268991071260021501
23552423 10 18187655656568099726
23559900 14 17621321239666237198
241688 4 18409730659775281761
2748010 2 18411135827219665940
5084963 1 18130229375187576298
81228 2 18262236621170561009

> <PUBCHEM_SHAPE_MULTIPOLES>
243.84
3.87
2.56
0.74
0.57
0.85
0.01
-2.06
0.3
0.34
0.29
0.26
-0.07
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.517

> <PUBCHEM_SHAPE_VOLUME>
138.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$