34903231
  -OEChem-04242400423D

 29 31  0     0  0  0  0  0  0999 V2000
    6.7032    1.9865    0.0039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2954    0.3635   -0.0071 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.8067   -0.0070 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.7685    0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -2.7201   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.4410    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768   -0.9291   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.3295    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -0.3862    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    1.3521    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.4178   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    0.6253    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    0.7105    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896    0.8724    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -0.4950   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    0.6002   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    0.5688    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790    0.5192   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    0.4879    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773    0.4631   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -1.6747    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.4201    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -2.4840   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.7185    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -0.8677   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    0.6438   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    0.5878    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    0.5007   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144    0.4447    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 21  3  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34903231

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 0.03
13 -0.18
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 0.49
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.08
4 -0.57
5 -0.56
6 0.23
7 0.04
8 0.33
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
5 3 4 6 7 8 rings
6 12 16 17 18 19 20 rings
6 6 7 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
021494BF00000001

> <PUBCHEM_MMFF94_ENERGY>
53.9844

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17821727273770613520
10411042 1 17906453230779369454
10595046 47 18131349687568728981
106641 1 18261117409160430841
10906281 52 17916883373075904472
11089746 13 17704069612460780760
11796584 16 13614511961595642916
12107183 9 17266110795922055603
12236239 1 17918274221463431433
12403259 415 18114741534139698013
12730499 353 18334297539624062634
12788726 201 17203058382509599096
12916748 109 18411420574803291524
13533116 47 17988642948424523810
13583140 156 17385725798556339297
13631057 29 18198335350975942047
15183329 4 16200436866118892253
15196674 1 18410856603465487110
17844677 252 18335705983595802612
17980427 23 17969222420682469790
18335252 98 18339365261915620523
19784866 140 11095889250065989573
200 152 18201153270053716809
20157964 124 18410293601586992118
20281389 69 18259700099474540476
20645477 56 18260824925459996788
20645477 70 18340769230932267214
21033648 144 18270105933270206076
21033648 29 18188192248176084525
21033650 10 16629150722287008576
21150785 3 15339120169700240840
21236236 1 18340485673017951583
21267235 1 18339646629723597726
220451 1 16774078462124044527
22224240 67 18113053861100369051
23198884 109 17132120147111509997
23402539 116 18060134315222013325
23402655 69 18273213136509159078
23536379 177 16272210760334088335
23559900 14 18200588215703691704
29717793 49 17417818327443203212
300161 21 18410570717419836688
335352 9 18411985737714923070
34797466 226 14620790531249402056
34934 24 18408880759252535426
3545911 37 18409450297754185188
4073 2 18187088394410030682
4325135 7 18413386558256524767
4340502 62 17022904527616842922
5104073 3 18336541724972195410
542803 24 17632858615936464744
59682541 35 18113907100078846233
59755656 520 18412258446288914119

> <PUBCHEM_SHAPE_MULTIPOLES>
429.8
17.3
1.84
0.9
2.72
0.86
0
-7.35
-0.03
-1.99
-0.01
1.17
-0.15
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.89

> <PUBCHEM_SHAPE_VOLUME>
242.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$