9933690
  -OEChem-10101915183D

 33 34  0     1  0  0  0  0  0999 V2000
   -1.4396    1.4224   -2.5194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -0.9811    2.3561 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -0.4968   -1.0649 S   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1645    0.1236   -0.8974 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548   -1.6645    0.2904 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286    0.2701    1.2679 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -2.3905    0.7461 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -0.5850    1.4959 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -1.9787    0.2425 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.5292   -2.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    2.2862    0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    0.3871   -0.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    1.5147    0.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -1.6597   -1.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    3.5223    1.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -0.4762   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    0.1271   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    0.2050   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    1.3494    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    0.6446   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -0.4170    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -0.1599    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    0.4621   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -0.5993    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    2.3776    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816   -0.3547    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -1.3997    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    0.8057   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.0835    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -2.2994   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -1.9749   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    3.6391    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    4.2748    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 27  1  0  0  0  0
  9 27  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 25  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9933690

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
6
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.5
11 -0.57
12 0.59
13 -0.71
14 -0.88
15 -0.8
16 -0.07
17 0.01
18 -0.02
19 0.2
2 -0.18
20 0.18
21 0.18
22 -0.14
23 -0.15
24 -0.15
25 0.72
26 1.16
27 1.21
28 0.15
29 0.15
3 0.3
30 0.4
31 0.4
32 0.37
33 0.37
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 11 acceptor
1 13 acceptor
1 14 cation
1 14 donor
1 15 donor
5 12 13 16 17 19 rings
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0097937A00000001

> <PUBCHEM_MMFF94_ENERGY>
71.506

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18188224134028607350
11405975 8 18412267267977244531
11796584 16 17458351822747201498
12236239 1 16773803601523758421
12403259 118 17489594424734535689
12403259 415 17822283579119308941
12616971 3 17917708020061420973
12633257 1 18272370875667778399
12788726 201 14273727426825871021
13140716 1 18270960262373693462
13533116 47 18411701006055483417
13544592 145 18040436607238545905
13583140 156 18264494060165386858
13782708 43 18333733503080897255
14022347 108 16587740966685155025
14294032 229 15865460646851088765
15475509 35 17749380456255029266
16752209 62 16370718219333549821
17349148 13 17632571648039487022
17844677 252 18409450276274541693
1813 80 17845664638302345092
18222031 100 18059585650530265862
18785283 64 18341330097478312484
192875 21 17917436418945518080
20369508 70 18409166606479384818
20645477 70 18343026605322865132
20832881 197 18335141947289598457
21120745 212 15526022122342456788
21344244 78 17560796623984057808
23402539 116 17603585210385956791
23557571 272 17458338628892212477
23559900 14 17531254992987412348
23569943 247 17968654900995460163
25147074 1 17702650206935871396
3286 77 18410014325254034437
3411729 13 18339922744639450752
465052 167 18412267220616910390
495365 180 18335419118846079178
5104073 3 18342184409881855875
59755656 215 17095798829088029203
7495541 125 18334012783012295476

> <PUBCHEM_SHAPE_MULTIPOLES>
487.93
12.08
2.34
1.8
9.6
1.02
0.3
-4.03
-0.67
-3.32
-0.65
-0.22
0.11
1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.592

> <PUBCHEM_SHAPE_VOLUME>
281.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$