14145
  -OEChem-10091916373D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.3944    1.4754    1.8425 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    1.6356   -0.4788 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    1.4254   -0.6199 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    1.5448   -0.8878 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -0.3833    0.1002 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    2.8614   -0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    0.9382   -1.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    0.7340   -0.0977 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.7309    0.7753    0.5150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.7083   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    1.0820    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118   -0.5686    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.3948   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.3735    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -2.7849   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729   -2.7638    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -3.4695   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    0.9746    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    1.1826    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.2918    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    2.0306    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -0.5683    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -0.8245   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -1.3410    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -0.8865   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.8337    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -3.3346   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -3.2965    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -4.5518   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14145

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
2
6
13
10
5
3
7
4
8
14
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 0.2
11 0.36
12 0.36
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 1.15
2 -0.29
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 1.58
4 -0.14
5 -0.34
6 -0.65
7 -0.65
8 -0.43
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 10 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000374100000001

> <PUBCHEM_MMFF94_ENERGY>
46.6783

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339353046474275055
11578080 2 16912006908576207176
12423570 1 10821986223383514726
12788726 201 17905600356497838995
13538477 17 17899130800141606988
14178342 30 18341905039291680177
14617773 55 17756695695976917824
14817 1 10366206093729026827
15309172 13 18408892819019757144
15490181 8 18269578137481112173
15502708 68 18337948978968753689
15906896 17 18192430994286570791
16945 1 18121782999977743247
18981168 100 15694932160796257656
20511035 2 17896050977709399997
20600515 1 16315487761373527794
20645476 183 17969518167128889301
20711985 344 17905338672877991662
20905425 154 17617938037273964198
21524375 3 18413669097709852203
21731228 192 18410295826111136825
23419403 2 16822287588900341362
23557571 272 17698720647010060784
2748010 2 18264229000748827543
3060560 45 18339068285858165005
576247 118 16903001423261518351
5845 1 11747214739998414531
68419 9 17825950609190438364
7364860 26 18054223224731063927
81228 2 18050556645204297555
81539 233 18262515867011389103

> <PUBCHEM_SHAPE_MULTIPOLES>
352.9
4.65
3.61
1.66
3.84
2.54
0.3
-2.97
0.69
-1.59
-0.26
-0.26
-0.27
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.721

> <PUBCHEM_SHAPE_VOLUME>
222.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$