29738
  -OEChem-10171907323D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.0856   -2.5507   -1.9661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -3.7009    0.4536 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -3.4128    0.1734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    1.6701   -0.1816 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.5279   -0.0651 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -1.1842    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -0.4827    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.2348    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -2.5977   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -0.3019    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.4776    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -0.0067   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -0.1653   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    0.3550    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    1.3314    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    0.6503   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    0.6884   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.8312    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    1.4368    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587    3.2974   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    1.3715   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -1.4672    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.6649    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    0.4025    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -0.0758   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.6874   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    0.4868    2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    1.9071    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    1.0172   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    0.7656   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    3.2136   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    3.7463   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301    3.9525   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    1.9100   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    0.9399   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722    0.5699    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29738

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.1
19 0.1
2 -0.29
20 0.23
21 0.23
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.15
4 -0.33
5 -0.33
6 0.29
7 -0.14
8 -0.14
9 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 20 hydrophobe
1 21 hydrophobe
6 7 10 12 14 16 18 rings
6 8 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000742A00000001

> <PUBCHEM_MMFF94_ENERGY>
69.2068

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18340220668723389001
10498660 4 18343861113269183753
105312 117 18410014372704292748
12107183 9 18261379050073439152
12293681 160 17989488502377355976
12293681 25 12534185768100139261
12500047 106 18269838786778543978
12549972 3 17389407934454775873
12633257 1 15574719126752193541
12730499 353 18339089198797565499
12769317 202 18342730780792580801
12788726 201 17978493557967118539
12892183 10 14852152988843554193
13103583 49 11025793142323897413
13134695 92 17905035954814186959
13544653 18 8286206019934933018
13681431 1 17767128596540723735
14142880 1 18192141805664388175
14341114 328 16153718642809001036
15163728 17 18410297969416323133
167882 2 18338517435250064242
17980427 23 17167867512683679199
17980427 26 17897147053727712947
1813 80 17340129948822162438
18186145 218 18059864973179630960
18785283 64 18190174594462652450
200 152 12247692581844987560
20600515 1 16371020585316109493
21033648 29 18339355366126633880
21304303 282 17483067826179362094
21524375 3 18344144808326929987
21756936 100 18261387914332075568
2255824 54 18125999361136180815
22907989 373 17768249368213890988
23557571 272 18054236693912112380
23559900 14 17974566897586604443
238 59 18201444614807439695
25 1 17917161553934018570
283562 15 17905318877448317738
2838139 119 18408880754557219876
3729539 64 18122368812796975542
3759504 43 18338236084658314370
474 4 18339637833292673265
495365 180 18265327301459446811
53917941 68 18129934710756676568
5486654 36 10087638247770180477
559249 180 18270402810838020062
59755656 520 18409163354698862831
633830 44 17701844131927091033
77188 2 17327735098402289587
7808743 9 18263362654169005832
7970288 3 9439409037942198509
81228 2 17693371556921328474
84936 182 18199182893561213913

> <PUBCHEM_SHAPE_MULTIPOLES>
445.48
9.96
3.99
1.43
1.99
3.02
0.06
-13.15
1.34
-0.48
0.61
-0.18
0.23
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
878.305

> <PUBCHEM_SHAPE_VOLUME>
261.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$