59097240
  -OEChem-04162415333D

 24 24  0     1  0  0  0  0  0999 V2000
    3.6232   -0.9756   -0.5603 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.2563    0.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -2.0378    1.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.2442   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5380    0.9486   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    0.1654    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -0.5609   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    1.9790   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.1404   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -1.7554   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -1.2478    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    0.9777    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    1.6351    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -0.6936   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    0.5768   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    1.4449    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    2.4834   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    1.5125   -2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    2.7493   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -2.4108   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.4392   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -2.3998   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    1.3364    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    2.5125    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59097240

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
5
6
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.14
11 0.36
12 -0.15
13 0.16
2 -0.62
23 0.15
24 0.15
3 -0.56
4 0.34
6 0.17
7 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
6 2 6 7 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0385C09800000002

> <PUBCHEM_MMFF94_ENERGY>
28.0906

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18128546048681778466
12138202 97 18188205386469856903
12423570 1 14233143777928545823
124424 183 18339914905859541494
12716758 59 18187920634422452289
13294875 104 17398352392611244373
13898156 1 16370722630169861165
15219456 202 18341330075749969456
15501101 241 18054807327361618443
16945 1 18113889434113602604
17844478 74 18264774431177032243
18380122 1 18121774190915475225
18534176 82 18260830358567103191
20201158 50 18200589181490792127
20711985 344 17968089846217113347
20715346 28 18341886441808637360
21061003 4 17988378012913098562
21930827 45 18187075127334810313
22802520 49 18409445886279693669
23402539 116 18115012040297267111
23493267 7 18261955133387686400
23526113 38 18197214741898744919
23557571 272 17968655050532895677
23559900 14 18266454314243250298
25 1 17981034228917707485
2748010 2 18272643576110621016
5084963 1 18335708281576846370
63268167 104 17417799690846940976
77492 1 15698000768636337745
81228 2 18113615729370891009
8809292 202 18410295770097226747

> <PUBCHEM_SHAPE_MULTIPOLES>
259.44
4.58
2.1
1.32
1.45
0.11
0.07
0.56
0.43
-0.77
-0.16
-0.5
-0.03
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.362

> <PUBCHEM_SHAPE_VOLUME>
150.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$