14766521
  -OEChem-10101915583D

 45 46  0     0  0  0  0  0  0999 V2000
    6.0778   -1.2653    0.2303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    2.0738    0.1367 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -3.2202    0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    1.8986   -0.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900    0.9539    0.1100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.7440   -0.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.5999   -0.6921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.6714    0.4064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -2.9022    0.6127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    0.8586   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861   -0.2408    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456    2.2466    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.3898   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    2.0132   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980   -0.4837   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   -0.8921   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751    2.9227    1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    0.6707   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    1.9193   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -2.9906   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    0.6134    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -4.1149   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.4859    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -0.1251    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    1.2367    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628    1.9963   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.8205    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -0.9432    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415    0.0301    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    2.8877   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210    2.1160   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -1.2684    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    3.0120   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320   -0.1989   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994   -1.2204   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -1.7696   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    2.3043    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291    3.1184    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039    3.8814    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.8246   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -1.7380   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -3.9304   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -5.0490   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -4.2160    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    2.7972    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 27  3  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14766521

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
16
18
1
7
19
17
15
3
12
11
5
14
2
8
13
6
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.12
10 0.1
11 0.37
12 0.37
13 -0.15
14 -0.15
15 0.12
18 0.18
19 -0.15
2 -0.08
20 0.57
21 0.17
22 0.06
23 0.02
24 0.12
25 -0.05
26 0.59
27 0.54
3 -0.57
32 0.15
33 0.15
4 -0.57
40 0.15
41 0.37
45 0.06
5 -0.84
6 -0.55
7 -0.18
8 -0.13
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 9 acceptor
5 2 21 23 24 25 rings
6 10 13 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00E151B900000004

> <PUBCHEM_MMFF94_ENERGY>
74.7363

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762901374502810015
10493431 412 18408885148186807510
10616163 171 18337388365704751982
11135609 187 18263346084638254925
12107183 9 17691969258899908209
12236239 1 18411699872363822136
12788726 201 17560807576219565688
13785724 45 17549545111107554718
138480 1 17617935829719549482
14341114 176 18409451388676235676
14617045 38 18409451414197827224
14790565 3 18339644438878904601
14840074 17 17821730541718110132
15042514 8 18263364845081958971
15400415 2 18410291415338186976
15927050 60 18413107264438268655
21033648 29 18265594555288783209
21236236 1 18413105061794564181
23522609 53 18267047018913174156
23559900 14 18267857466192841184
335352 9 18410571765540011478
338550 245 18260552263903987606
350125 39 18337670798105501376
3545911 37 18410854391309598308
3633792 109 18262786403250060445
4073 2 18186526517965967579
5104073 3 18335129930414092840
563151 97 18337663115395517933
59755656 215 18342183280389826772

> <PUBCHEM_SHAPE_MULTIPOLES>
524.72
16.11
3.97
0.84
6.1
3.33
-0.05
-9.13
-0.22
-1.37
-0.38
-0.41
-0.25
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.93

> <PUBCHEM_SHAPE_VOLUME>
302.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$