1310067
  -OEChem-05191315453D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.2171   -1.4792   -0.0375 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -3.2211    0.3081 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5515   -0.3610   -0.1488 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    1.8677    0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -0.4344    0.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -0.2300    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212    0.1671    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    0.3794    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    0.9109    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -1.1740   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    1.1099    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -0.9750   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    0.6811    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    0.2270    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -1.6911    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    1.0632    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914    1.1463   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.6913   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    0.5696   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    0.4573    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    0.2139   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    0.1014    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -0.0204   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845    0.9218    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136   -0.5871    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.6399    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -2.0084   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758    1.9967    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396   -1.7014   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    2.1375    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    2.1363   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3763    1.2818   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593    0.6076   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    0.7494   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    0.5489    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    0.1193   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502   -0.0807    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1310067

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
1
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.24
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 0.12
15 0.58
16 -0.18
18 0.03
19 -0.15
2 -0.38
20 -0.15
21 -0.15
22 -0.15
23 0.19
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.24
6 0.12
7 -0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 2 acceptor
1 4 acceptor
5 1 5 13 14 15 rings
6 18 19 20 21 22 23 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0013FD7300000002

> <PUBCHEM_MMFF94_ENERGY>
75.8186

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676769846723247984
10299344 5 17060621096485386653
10835480 77 18115298974462669773
11315181 36 17203327828205903545
11421498 54 16916791721435618627
11963148 33 18113893888491548995
12107183 9 16696132790230808579
12166972 35 17847061107605285304
12236239 1 17704072872388327041
12403259 415 18340193142104363529
12516196 113 18201998832765463273
12596602 18 17704072889610394595
12730499 353 18411420592379176354
13533116 47 17917994928457025934
13631057 29 18200023079992185999
13862211 1 18411133597931354690
14123256 10 18343864420309079348
1420 363 18408605851164574433
14251764 18 17988924470218294976
14849402 71 17917149519373216497
14856354 85 15841550799778838589
15131766 46 16445335623334992780
15183329 4 17132114632399804550
15849732 13 17676490562290570134
19489759 90 16153426134730855965
21033648 29 18335965515827515745
21150785 3 18260266369115714005
21236236 1 18339641260650967971
21267235 1 18273500069550682125
21521721 280 18341896315938438200
21623969 137 18408046204025472011
220451 1 17060618884540409935
221357 26 17917992759387733024
22224240 67 18410290332805812706
23035841 295 16487254369939532421
23198884 109 16558753420507510291
23402539 116 16774076263370099945
23536379 177 15913330182287031368
23557571 272 17168425944373599165
23559900 14 18059004116338030400
23569914 152 16901003610965906639
23569943 247 17842853122314439878
283562 15 18339362946490554337
3178227 256 18408613573188797025
335352 9 18413110576764343244
34797466 226 16588318163218878415
3545911 37 18413951698194750304
4325135 7 17989487424704190573
5104073 3 18116998776299348897
53794403 172 18265614475863885020
5486654 2 18411984676182332078
5758199 1 18343305863943496427
59682541 35 18187088399047356689
59755656 215 18335421244470216583
59755656 520 18272083920128357231
7495541 125 16298676056970769717

> <PUBCHEM_SHAPE_MULTIPOLES>
462.9
18.22
1.9
1
2.53
1.65
-0.07
-5.2
-2.31
-1.52
0.11
0.66
-0.15
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.783

> <PUBCHEM_SHAPE_VOLUME>
263.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$