71793
  -OEChem-04192423083D

 33 34  0     0  0  0  0  0  0999 V2000
    4.7702   -3.1094    0.0058 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    2.0562   -0.0195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.6319    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    2.9520   -1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    2.4895    1.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -0.3112    0.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    0.3440   -0.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    1.4367   -0.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -2.0328   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481   -0.7028    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214   -1.6615   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    0.3619   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.7793    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    0.5979   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    0.2770   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -0.1973    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -0.8747   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.3490    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -1.6877   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -2.5821    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -2.6633   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -0.6296   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640   -0.6019    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -2.3594   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -1.6760   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361    0.6441   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    1.2610    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    0.4926   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    1.5642   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    0.8916   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    0.0470    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -1.1275   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -1.9739    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71793

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
11 0.27
12 0.27
13 0.87
14 -0.01
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 1.45
28 0.37
29 0.42
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.65
5 -0.65
6 -0.55
7 -0.42
8 -0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
5 6 9 10 11 12 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0001187100000002

> <PUBCHEM_MMFF94_ENERGY>
15.1389

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.585

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18412828010597258297
12107183 9 18196944279682405265
12769317 202 8142084234552537982
12824470 246 18340488850834262728
13167823 11 18338518655299896535
13533116 47 18268991059150761555
13955234 65 18196657521284237489
13965767 371 11815610848915932114
14251751 18 18409442557622029883
14341114 328 14404887112098935850
14528608 73 7925912569662533307
14576447 43 18335990800747789262
14863182 85 18268707384987336496
14866123 147 18052259492959136769
15188451 53 16486674953730559759
15342816 4 18341061718252117174
15352361 1 18339079293986399798
17349148 13 17489872657079126237
17492 89 18337673135063848903
17818456 19 18200884985228060265
18186145 218 18114735036418551221
193927 3 18202008698252419143
19784866 240 18340772546156123363
20281475 54 18410014312358595837
20291156 8 18411697656155058918
20388580 30 18409172108185005860
20645477 70 18335138756144597997
20671657 53 18410014325201293213
20832881 197 18410294679607979097
21250096 35 18343018878518515331
21713013 43 17822285743318628702
21756936 100 9222354426728773490
221490 88 18262243346983773523
2215653 11 18335693954251970423
2255824 54 18263082278661341852
23503958 8 17987238833062387522
235170 7 15574712491317975351
23559900 14 18410004468768300561
270888 7 9078817589948190294
2838139 119 10809927205638015758
3004659 81 18114181895917616118
314173 41 18410577287992059311
3421961 26 18413385453859105200
44062 13 18336260150989592927
46194498 28 17313106401173552503
465052 167 18412550924686916047
5104073 3 18130515244807465763
5207 123 18339077095120997231
5281201 14 18113613525889430621
633830 44 17240756333417827845
7970288 3 18338234843397747070
88748 71 18408327670296443691
94968 8 18334576854136784046
960060 61 17967255316585760927
9709674 26 18189898797960117387
9841814 1 16916790742082699041

> <PUBCHEM_SHAPE_MULTIPOLES>
364.18
11.42
2.97
1.13
11.96
0.22
-0.14
-10.05
1.04
-2.67
0.07
-0.81
0.24
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.471

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$