75459102
  -OEChem-04252404533D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.4797   -1.3176    1.5816 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    0.1320   -1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    1.0189    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -0.6634   -0.7683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    1.1035    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    1.1234    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.2313    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.5196   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    2.2522    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -2.4916    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -1.9585   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.3855    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -3.7909    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -2.7559   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026    0.5968   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    3.0645   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    1.8331    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -4.5590    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -4.0502   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    3.1910   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.9595    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    2.6384   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.6017    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    2.1565    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -0.5354   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    1.0686   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    3.2037    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -4.1946    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -2.3683   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    3.4997   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    1.3118    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -5.5672    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -4.6622   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    3.7195   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    1.5317    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    2.7373   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3965    0.1803   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75459102

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
12
34
21
24
26
8
15
11
30
27
33
29
19
6
13
25
4
10
28
22
5
17
14
18
16
20
3
31
32
2
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.04
11 0.23
12 0.03
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.57
5 -0.09
6 0.14
7 0.33
8 0.06
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 15 anion
5 1 4 7 10 11 rings
6 10 11 13 14 18 19 rings
6 12 16 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
047F6A1E00000001

> <PUBCHEM_MMFF94_ENERGY>
55.2961

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.651

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14350800928258570417
107951 10 17677342748194931416
11045515 52 17760374292268264486
11488393 25 18191004751759165077
12553582 1 17834117446965735051
12788726 201 10446558399203252164
13257819 37 18046639068184262205
133893 2 18269287767717121065
13681431 1 18195526991402064929
13968360 50 18337375141494737885
14508225 48 17690548694313791125
15664445 248 17839755772309686031
16752209 62 17907289210679288072
1813 80 17912083842113344359
18915476 22 18337972150707673835
20028762 73 17911243042325741671
20101258 96 17761791567357487913
20567600 347 18337950198871224173
20600515 1 16979276778020909208
20602899 9 18055365879089330169
20775438 99 17110392491740357637
21344244 246 18413671309708005766
22907989 373 17398680489426220821
22956985 138 18263349305194327130
23366157 5 18263932046673162721
23419403 2 17827964746956930699
23557571 272 16903257613855623202
23598288 3 17684089467412538952
23728640 28 18124023796528276256
3091708 16 9115285096174023483
340366 18 18042977660684993220
352729 6 18192441976665789473
4017518 198 18271804666704468054
4409770 3 17761502790709513917
532947 4 18411427176568861198
6138700 20 18339364068172616406
6786 2 18264497362837105231
6898599 12 17614295776269727412
81228 2 17185013511507903025
81539 233 18335693966651666141

> <PUBCHEM_SHAPE_MULTIPOLES>
439.88
6.98
6.21
1.34
9.13
8.6
0
-8.92
-1.47
-5.14
-0.77
-0.11
0.4
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.548

> <PUBCHEM_SHAPE_VOLUME>
244

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$