39869414
  -OEChem-06192423213D

 33 33  0     0  0  0  0  0  0999 V2000
   -4.9116    0.4055   -1.3762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    1.2964   -0.8223 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    1.7060   -1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    1.3879   -1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820    0.5108    1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    2.1119    0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -0.8564    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -0.3935   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -1.0835    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -0.4269    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -1.0343   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -2.4143    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -2.3652   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -3.0551    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    2.0113    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    3.4665    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -0.3431    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -0.9240   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513   -0.7215    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.6607    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.5257   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -2.9648    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -2.8644   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -4.0913    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    0.9723    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    2.3898    2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191    2.5982    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    3.4699    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    4.1985    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    3.7578    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -1.5683   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869   -1.6549   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559   -1.3998    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  5 17  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
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39869414

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
16
20
8
10
28
11
29
23
2
3
27
26
22
15
19
4
9
25
7
17
30
6
24
5
13
12
18
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 0.44
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.36
16 0.36
17 0.57
18 0.35
2 1.45
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.65
31 0.37
4 -0.65
5 -0.57
6 -0.85
7 -0.73
8 -0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02605BE600000001

> <PUBCHEM_MMFF94_ENERGY>
34.0377

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17834131757189856842
10764073 3 17033257447573793896
11578080 2 17985525789519775617
116883 192 17621040858998279999
12553582 1 18267874873906386019
12654215 9 18186801378745679023
13134695 92 18341045229292399397
13294875 104 18268713986124957208
14178000 15 18341326682883970195
14251745 187 17822008653761912005
15210252 30 16588591885774131605
16945 1 18127708216658210394
18186145 218 18187368718773121811
18410436 195 18338795585589499130
21041028 32 18049470078919169041
21524375 3 18046909560892861706
21639500 275 18410576227567666707
22112679 90 17770810955455095456
22289505 5 18116424856867623511
22620623 9 17337337181077166830
23402539 116 18120940503646812774
23419403 2 17974254713414158332
23526113 38 17551272804925759748
23557571 272 17977649923601028818
23598291 2 18059587849479473403
238 59 18196945567681794719
2748010 2 17973182882392182362
474 4 18198335363295860865
5895379 119 16556803875176352553
6049 1 17822585962323877131
6438718 38 17340687405881332617
6443956 14 18410566262937604400
7364860 26 18341893012924165843
7471813 234 18200865176337081247
7615 1 17989211421821588427
7832392 63 18269845207506985433
81228 2 17613726907618633114
84936 182 18270129031361470857

> <PUBCHEM_SHAPE_MULTIPOLES>
348.58
6.55
3.55
1.4
11.15
1.2
0.17
-1.51
1.7
-3.76
-0.82
0.01
0.63
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.928

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
