162244
  -OEChem-05142406163D

 36 39  0     0  0  0  0  0  0999 V2000
   -1.0714    4.4666    0.8589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    0.8394   -0.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.5893    0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.8222    1.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -2.6543    0.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.0266   -0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.5903    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.5580    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -1.7817    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.6968    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -1.9562    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -0.7900   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.8250   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745    1.7716    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -0.6722   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    0.1531   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    3.0186    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    2.9924    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    0.1625   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -1.4848    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    0.1854   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -1.4620   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.6268   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297   -2.9600    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -1.2548    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    1.9455   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    1.7740    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -0.4047   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    0.8585   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    3.9634   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    0.7763   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.1361    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    0.8282   -2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -2.0929    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963   -0.6104   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    0.1800   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162244

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.28
11 0.43
12 0.01
13 -0.15
14 -0.15
15 0.09
16 0.46
17 -0.15
18 0.18
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
26 0.15
27 0.15
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
4 -0.7
5 -0.34
6 -0.34
7 -0.02
8 0.09
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 4 acceptor
3 3 5 9 cation
3 3 6 12 cation
5 3 5 6 9 12 rings
6 15 19 20 21 22 23 rings
6 7 8 13 14 17 18 rings
7 3 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
000279C400000001

> <PUBCHEM_MMFF94_ENERGY>
85.4967

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.243

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17038415622008396049
104564 63 18125717886027075265
10906281 52 18266187312652530992
116883 192 18127690422682413229
12035759 4 18046340834266319529
12293681 160 18334582364669684344
12553582 1 18340496594433554499
12623949 98 17763210298541864111
12730499 353 18047751787495992443
12788726 201 18126844889825350793
13911987 19 18119269478237931308
14251757 5 18266455400448061253
14790565 3 17764033467457178913
14866123 147 17548131130822347507
15210252 30 17894629257719871117
16945 1 18410863178537957338
17349148 13 18187081720510627498
1813 80 17918281947798276511
18186145 218 18335982077500217475
20645477 70 18269542996612798999
20775530 9 16413250524351576622
221357 26 18409440402392115765
22182313 1 17831594432477221298
22620623 9 17771919224721531036
23419403 2 17031569727648157058
23557571 272 17842544155446336826
23558518 356 18119540842708470602
23559900 14 18335424608273244916
238 59 17690811855681879015
25147074 1 18045228137627008602
266924 87 18411703218328423260
2748010 2 17760381271991040888
2838139 119 16009038353570431998
3298306 158 17762345016991645044
3323516 105 18262798587771507231
3524813 1 18041555957293966399
6438718 38 17772471188418030433
7164475 11 18196092149158599934
7364860 26 18267294512186610465
7471813 234 18265598906417162518
81228 2 17980462482913111457
9981440 41 14424366279055357932

> <PUBCHEM_SHAPE_MULTIPOLES>
449.41
7.63
3.89
1.36
3.55
4.67
0.23
-4.17
4.51
-0.91
-1.68
0.12
-0.23
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.385

> <PUBCHEM_SHAPE_VOLUME>
241.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$