72054379
  -OEChem-04252404043D

 37 39  0     0  0  0  0  0  0999 V2000
   -7.3381   -2.0398    0.0089 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.8088   -0.0125 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.2800   -0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -0.7646    0.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    2.7614   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.5710    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -0.4065    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268   -0.4452   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -0.4524    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    0.9144   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -0.5031    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -0.5420   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    0.3414    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.6729    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.4141    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616   -0.2493   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649   -0.2014    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189   -1.3756    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    1.3881   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373   -0.9109    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054    0.4535   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    1.7104   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -0.3568    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -0.4262   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -0.5253    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.5944   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -1.6855    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8976   -1.1663   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    0.6202   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1425   -0.1743   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783    0.6878    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -1.0980    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450   -0.1277    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -2.4412    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    2.4519   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316    0.8146   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  3  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  3  0  0  0
 15 28  1  0  0  0  0
 16 23  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72054379

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.23
11 0.04
12 -0.15
13 -0.15
14 0.33
15 -0.18
16 0.11
17 0.37
18 0.37
19 -0.15
2 -0.08
20 -0.15
21 0.18
22 -0.15
23 0.49
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.84
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.56
6 0.1
7 0.03
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 4 acceptor
1 5 acceptor
5 2 4 10 11 14 rings
6 10 11 19 20 21 22 rings
6 6 7 8 9 12 13 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>
044B766B00000001

> <PUBCHEM_MMFF94_ENERGY>
76.0353

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17988350547462216002
10299344 5 17967814942166066075
10595046 47 18040434360838761512
106641 1 18272082838397407066
10968037 39 18333452036814907639
11315181 36 18410577288867713633
11524674 6 16630522942937234031
11963148 33 18410849971256241519
12091667 2 17385444302616481629
12166972 35 17675927595152485724
12236239 1 17749390343454191130
12516196 113 18343864411560947624
12730499 353 17346598556876039526
13073987 5 17346043263999941730
13288520 33 18411138039813528141
13533116 47 17458901545081806106
13685833 64 18060422421353922443
13782708 43 17488189197334559430
13899415 154 17561085834714105768
1420 363 17846500326599213526
14251764 18 17894349986008108779
14251764 46 17989203741829303595
14341114 176 16558749022772131896
15183329 4 15936404546371846863
15419008 47 17846775195932606809
15849732 13 17988924478697544837
15927050 60 17694499647889232884
18335252 98 18202004327009576246
18681886 176 18411416245439282080
21033648 29 16987984008607165169
21033650 10 17752789934153730268
21130935 74 18272371919218639786
21150785 3 15719391763703525779
21267235 1 18410015472885846203
21623969 137 16988849366870495502
22224240 67 17203321226187314830
2297311 6 18273218577710606985
23035841 295 18409166593373099346
23522609 53 18044686185553296909
23536379 177 16153426125481440981
23559900 14 18338792416563193217
3004659 81 18260831513792350093
335352 9 18408881825153608893
3383291 50 18338237171829178123
3411729 13 18195519514408159904
34797466 226 17489315221917006180
3545911 37 17418092117884917326
4325135 7 18113620075250105814
4340502 62 15985105215285921838
5104073 3 18340773749717651337
5283156 175 17894346653076538051
5486654 2 18261115166982046602
59682541 35 18130499829837303530
59755656 215 17989209213765812942
636775 8 18261403294863683299
67856867 119 18187369877765724805
7495541 125 18113622317492150333
8863177 126 17825119348984208155

> <PUBCHEM_SHAPE_MULTIPOLES>
464.11
20.11
1.75
1.01
2.87
0.81
0
-7.41
-0.02
-2.61
-0.01
1.89
-0.15
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
988.031

> <PUBCHEM_SHAPE_VOLUME>
261.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$