920003
  -OEChem-06192423173D

 29 30  0     0  0  0  0  0  0999 V2000
   -6.0366   -1.7825   -0.7742 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    2.6480   -0.2849 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632   -1.3131   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -1.6917    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.2028    0.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    0.6319    0.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    0.3798   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.9651   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    1.1354    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.9446   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.7577   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    0.5666    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -1.5133   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    2.3109   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.9853    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -0.6551    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548   -0.6832    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -0.4843    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    2.1642    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -1.5523   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    1.2082    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -2.5452   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    3.1037   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    1.4011    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035    0.2995    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -1.0624    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142   -0.1816    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    0.3730   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522   -1.0862    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
920003

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
31
19
29
20
3
27
22
32
21
2
17
30
15
6
26
14
12
25
4
18
16
7
23
13
28
5
8
9
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.29
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.11
15 0.44
16 0.57
17 0.35
18 0.28
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
3 -0.36
4 -0.57
5 -0.57
6 -0.49
7 0.05
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 6 donor
5 2 5 8 14 15 rings
6 7 9 10 11 12 13 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>
3

> <PUBCHEM_CONFORMER_ID>
000E09C300000001

> <PUBCHEM_MMFF94_ENERGY>
46.4993

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341319081820570008
10447042 23 18334849537088983039
106641 1 15482664723688332715
11806522 49 18334861593462829972
12032990 46 18409732850198293188
12596602 18 16343704352320926027
12670543 26 7925633336975048128
12916754 54 18410859836921973760
13288520 33 18408887326231020805
13464513 79 18413108368518306082
13544653 18 18410862087779904601
13685833 64 18262242218135329547
13862211 1 18409446998729055219
13911882 115 18059866030259077006
14252887 29 17346042173795394158
14508225 48 18186795894642836941
14790565 3 17256532344769709932
15196674 1 18410576179996069761
15352361 1 18410013264829622267
15880784 105 17917995018324155523
17492 89 18194118513224314442
18186145 218 10809345503371745788
18222031 100 18335697277739025089
18785283 64 18129648842472164776
19141452 34 18343305886093728107
200 152 18202280290730687409
20028762 73 18131066073430248239
20261772 1 18060135461762127414
20281475 54 18410582794515036301
20374829 77 18335420162623384451
20403669 9 18410579483089723039
20645477 70 18116712014286448313
20871999 31 17749104466146688309
21267235 1 18410019835602051483
212847 35 9583525300011916790
21728266 224 17968929787043068058
22224240 67 17346874563847835230
23402539 116 18187363199117524124
23557571 272 18339083691958895548
23559900 14 18408597063329762176
26918003 58 18272088266682427977
2871803 45 18260264148796982915
3004659 81 17967530198861394949
4214541 1 18337955584359799881
4325135 7 18260553346742025092
4340502 62 14836412444698847406
465052 167 18342744051998412750
474229 33 18411418397835322574
5104073 3 18199743636296798538
5283173 99 18115014217951843837
59682541 35 18271798082297927682
76465 3 18260543373342718954
77188 2 18338517542777760205
8863177 126 17461460280359595035
9709674 26 18338806597896306046

> <PUBCHEM_SHAPE_MULTIPOLES>
354.45
13.2
2.3
0.74
1.79
1.03
0.03
-9.29
-0.83
1.53
0.35
0.26
-0.08
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.796

> <PUBCHEM_SHAPE_VOLUME>
206.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
