7997655
  -OEChem-06181321403D

 44 46  0     0  0  0  0  0  0999 V2000
   -2.9394   -0.6351   -1.2054 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -4.6927    0.9873 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9545   -3.8623   -0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    0.8917    0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    1.1415    0.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    0.0515   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -1.3134   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    0.2845   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    1.0653    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.0204    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -2.3952    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    0.9355    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    0.1749   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    1.0930    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.6679    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    1.3312   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    0.6253    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    1.2884   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745    0.0096   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762    1.8722    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675   -3.7885    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -0.0289    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    1.7571   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6186    0.7930   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2269    1.7129    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -1.6153   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -1.2833   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    2.0503    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.0934    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.5098    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    0.4260    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    1.6049   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.3580    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    1.5237   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9877   -0.7066   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    2.5937    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960   -1.0148    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -0.1836    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267    0.3609    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    1.8530   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    1.3525   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.7702   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6728    0.6808   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9755    2.3135    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7997655

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
21
19
2
18
11
12
20
17
14
5
6
8
16
3
7
15
4
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.03
11 -0.11
12 0.1
13 0.04
14 0.23
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.9
20 -0.15
21 0.91
22 0.37
23 0.37
24 -0.15
25 -0.15
28 0.15
3 -0.9
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.84
43 0.15
44 0.15
5 -0.57
6 -0.09
7 0.14
8 0.33
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 21 anion
5 1 5 8 13 14 rings
6 10 12 15 16 17 18 rings
6 13 14 19 20 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
007A08D700000001

> <PUBCHEM_MMFF94_ENERGY>
81.2333

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.724

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 17760645863066935949
11036077 3 18410292510180333566
12236239 1 18260828219858583896
12516196 113 13334735730202402157
12549972 3 17843112873588082674
12597179 24 18187090546304768675
12788726 201 17761774365987652343
13533116 47 18130788911417418126
13540713 5 17986104103567719785
13968360 50 18334851693579374743
15183329 4 16988851557451567360
15849732 13 17894631470144492668
15927050 60 18411699902566380038
18681886 176 18336260262158050305
19311894 1 17338980259703774551
20554085 129 18059562577559659858
20681677 155 18337952411169921184
21033650 10 17558021452789625484
21054139 6 18343012333610913887
21360443 120 18408042897101315342
21424621 283 18342738533197818904
22224240 67 18411134749478488145
22956985 138 17900253105124822602
23402539 116 18131066056286931516
23559900 14 16415473869990931497
23569917 315 18410295826043669255
23598288 3 17753344354565968746
249057 3 18335142021169478460
3411729 13 18340488842386869583
4073 2 18196930183879171528
474 4 18409169900756230613
5385378 56 18339647724539201891
5758199 1 18342460335449765169
59755656 215 17703793600007477876
59755656 520 18410287042755459935
633830 44 18059845212325655309
6376802 90 17822568297603124767
6898599 12 17975707391850633948
7226269 152 18060423525298031816
7495541 125 11023811912680976437

> <PUBCHEM_SHAPE_MULTIPOLES>
496.64
16.14
3.46
1.18
2.67
7.09
0.01
-12.45
-0.34
0.37
-0.53
0.28
-0.09
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1056.63

> <PUBCHEM_SHAPE_VOLUME>
278.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$