8273177
  -OEChem-04242420183D

 41 43  0     1  0  0  0  0  0999 V2000
    3.5820   -1.5681    0.3716 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2247    1.4593    2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504   -0.1130   -0.7261 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0827    0.9196   -0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -2.4001    1.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -0.0109   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823    0.8755   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    0.1899   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.6909   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    0.7702    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9816   -1.2153   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379    0.4648    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -0.5900   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.8711    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    0.2963   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298   -0.5134    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.7826   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.2465    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -0.4923    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013   -0.8115    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    1.8153   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117    0.2286    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713    1.5256   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -1.5468    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456    0.9662   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573    1.8860   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -1.3002   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    1.3361    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -2.1763   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9048   -1.0868   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0489   -1.2786   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5261    0.3218    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9955   -0.4783    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -1.1224   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    1.4862    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    1.0966   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524   -1.8218    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    2.8320   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    0.0194    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941    2.3217   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3872    1.1517    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 24  3  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8273177

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 -0.15
11 0.37
12 0.28
13 -0.15
14 -0.15
15 -0.18
16 0.04
17 0.23
18 0.33
19 0.11
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.49
27 0.15
28 0.15
3 -0.84
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.4
5 -0.56
6 0.1
7 0.37
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 cation
1 4 acceptor
1 5 acceptor
5 1 4 16 17 18 rings
6 16 17 20 21 22 23 rings
6 6 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
007E3D1900000001

> <PUBCHEM_MMFF94_ENERGY>
75.5553

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.668

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16515685581009263172
10299344 5 18201718461552792423
10595046 47 18342735208992812646
106641 1 14346080854369860412
11315181 36 18201435909509714925
11646440 116 17748829618135996356
11796584 16 16056874763084281606
12091667 2 17967246491018713941
12236239 1 18343579650807499285
12516196 113 10737284645506806758
12730499 353 17821445738695964034
13533116 47 18336259060305419418
13631057 29 18263638645226931519
14251764 18 18060136549079507831
14849402 71 18337115686436558837
14856354 85 17703790358240547271
15183329 4 16558755606756620905
15419008 47 16515678952999377644
1577012 14 18201999923665719580
17093844 174 16343698842457743839
18006028 8 11312058755499781322
21033648 29 17458886220385695692
21033650 10 17844274890239458904
21236236 1 18041560363836142131
21521721 280 18260832609309314480
220451 1 18273210893750364015
22224240 67 17749109997943174923
23081809 10 18059848463599742911
23522609 53 18129962159640198529
23536379 177 17846495937527668086
23559900 14 18264762332439139504
23569943 247 18124317095846436418
29717793 49 17846782910600510108
3178227 256 17603592923598678384
335352 9 18260830398498668934
34797466 226 16199870678709884000
3545911 37 17822007614791224190
397830 11 16299242365578359141
4073 2 18114744945061441474
4258327 124 16879086298613050812
4340502 62 17894914023026242506
5265222 85 16701167750332114382
5758199 1 18334859424045318858
59682541 35 17458352978314638217
59755656 520 18260260875874121926

> <PUBCHEM_SHAPE_MULTIPOLES>
476.95
20.48
1.65
1.35
1.6
0.29
0.18
-6.72
1.94
-0.97
0.45
2.63
0.27
-2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1018.857

> <PUBCHEM_SHAPE_VOLUME>
265.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$