119607
  -OEChem-05072419463D

 36 38  0     0  0  0  0  0  0999 V2000
    4.5224    0.6036   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -2.8270   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.2207    1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    0.2245   -1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -1.5593   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    2.2937    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -0.9086    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.7155   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -2.7112   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    0.0226    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -0.6758    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -0.6760   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    0.7069   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -0.2101    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -0.2105   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -3.9723   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    1.3919   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.3920    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    2.7699   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    2.7698    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    3.4588    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -0.8503    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -0.8506   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -0.0293    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -0.0302   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -4.0386   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -4.0388    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -4.8405   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    0.8696   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871    0.8695    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    3.3065   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    3.3064    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    4.5316    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    2.8084    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    2.8089   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  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 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119607

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
6
8
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 -0.04
11 -0.01
12 -0.15
13 -0.15
14 0.05
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.02
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.42
36 0.42
4 -0.65
5 -0.41
6 -0.98
7 -0.05
8 0.05
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 2 5 7 9 10 rings
6 14 18 19 20 21 22 rings
6 8 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0001D33700000001

> <PUBCHEM_MMFF94_ENERGY>
38.7383

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17763501372537424453
10498660 4 18267863883032451261
10646746 165 18412546518287535084
10670039 82 17975709595354168300
11582403 64 16446412882220535085
11640471 11 17968091971825115193
11725454 13 16446140177656726837
12107183 9 18118672220259744994
12173636 292 18410854343616195143
12788726 201 18262507212726913939
13140716 1 18048887586870169619
13583140 156 17988063591859575506
13965767 371 17753050496924360837
14142880 1 18187926145393319277
14251751 93 18411416224286205336
14251764 38 18340766065620985192
14508225 48 17838602715377599263
14957384 54 18042111073227539712
15021287 119 17240198808266447420
15342168 16 18050005489880521517
15463212 79 18333724732562143098
15961568 22 17905604763709940700
16988056 13 16461345151425495157
1741750 31 18338796719365646938
18785283 64 17688879640153161659
20510252 161 18412545431428785115
20600515 1 17982471574378561575
20645477 56 18341062851464171322
21033650 10 18190484765038689500
22182937 141 18342182145875297873
22907989 373 18342165722014901029
22956985 138 16244616691096539986
23402539 116 18269831085644440871
23493267 7 18272091587040385394
23557571 272 18270972352479518598
23559900 14 18058173830762158942
27216 239 18261119526152572481
283562 15 18411134754005849803
350125 39 18122353376541932259
469060 322 18263944236275301857
474 4 17979909411490179841
6442390 28 18198081192006415107
7808743 9 18410015399033171336
81228 2 18339091505005677307
84936 182 17767112112804154577
9862522 239 17750507390921864340
9981440 41 18337382730649404155

> <PUBCHEM_SHAPE_MULTIPOLES>
429.03
8.57
3.99
1.27
11.05
1.56
0
-6.43
0
-4.64
0
0.22
-0.49
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.205

> <PUBCHEM_SHAPE_VOLUME>
236.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$