1346990
  -OEChem-05052414343D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.9317    4.4499   -0.8521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.2750    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047   -1.7019   -0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -4.3882   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -0.6166    0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -2.9845   -0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.6898    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -2.0389   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -0.6748    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.7458   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -3.2547   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.8035   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328    0.8088    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -2.1793   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    3.0604   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334    2.0656    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -1.0659   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    3.1915    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -0.1439   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -1.2249   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    1.1773   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123   -0.3806    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    2.2297   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    0.6716    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    1.9767    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -3.7940   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    1.7371   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -0.0109    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -3.1641   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7229    2.1716    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.0439    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313    4.1652    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -2.2260   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    1.4424   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590   -1.3904    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    3.2452   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597    0.4749    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    2.7957    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1346990

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 0.69
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.03
2 -0.57
20 -0.18
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 19 21 22 23 24 25 rings
6 5 6 8 9 10 11 rings
6 7 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00148DAE00000001

> <PUBCHEM_MMFF94_ENERGY>
102.0844

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17835238231108332559
10493431 412 18339366271058393977
10670039 82 18411133663010030704
10871710 139 18412539934081720991
11135609 187 18265039255526424981
12107183 9 18191576464184725746
12173636 292 18410011005291794183
12390115 104 18271539627449072218
12788726 201 18263633138097611858
12978246 48 18335424543401180532
138480 1 17113819587863652127
13965767 371 17752487559929259326
14251764 75 18127421050945317737
14508225 48 17910660292288412015
14790565 3 18197505017284927617
15320467 1 18194402414762816156
15419008 145 18263625408417261800
16087824 20 18341330102939734095
19246450 95 17611717061204368114
20101258 96 17904493148299517202
20715895 44 18195806271962126520
21236236 1 18341612641838205747
21315764 268 18118121372754140372
23227448 37 18412545392325706253
25019877 29 18131360725956823903
283562 15 18411133654547203451
3421961 26 9115992627664504858
350125 39 18341614845594278833
474144 1 17460340899717618924
508706 21 18199733903547867384
5104073 3 18260827090593285826
6327066 14 18336541595696200373
6700243 42 17480058549281123758
7808743 9 18411133628291278280
9981440 41 18335145258772927691

> <PUBCHEM_SHAPE_MULTIPOLES>
488.79
13.12
5.18
0.71
19
0.08
0
-9.76
-1.82
-5.16
0.99
-0.18
-0.24
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.614

> <PUBCHEM_SHAPE_VOLUME>
264.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$