6918638
  -OEChem-04232411123D

 36 37  0     0  0  0  0  0  0999 V2000
   -2.8405   -0.4591   -1.2818 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -1.2489   -1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.0693   -2.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -1.2033    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    1.0582   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    0.9442   -0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    0.8437   -0.8315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -1.3361   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.1103   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.8115    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -2.2630    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    1.7154    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -2.7382    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -2.9639    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    2.2786   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    1.8898    1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -1.5769    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    3.0269   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    2.6383    2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    3.2068    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.4797   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -0.3416   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -0.4085   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    0.8682    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -2.4496    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -3.2929    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -3.6838    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    2.1793   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.4492    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -2.3615    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    3.4741   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    2.7777    3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    3.7898    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    0.3448   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    1.5461   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254    1.4867   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5 36  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918638

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
27
37
33
8
3
7
28
39
22
2
23
34
38
6
12
19
17
29
25
5
35
21
40
26
32
24
36
30
15
20
14
18
11
9
31
16
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 0.03
11 -0.15
12 0.2
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.18
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.14
22 0.62
23 0.15
24 0.42
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.4
4 -0.57
5 -0.44
6 -0.76
7 -0.39
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
6 12 15 16 18 19 20 rings
6 8 9 10 11 13 14 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>
3

> <PUBCHEM_CONFORMER_ID>
006991EE00000001

> <PUBCHEM_MMFF94_ENERGY>
52.2622

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18338803299440745373
1100329 8 18411709798344363025
11112241 14 16768997829393742000
121448 382 18267013965001963856
12156800 1 17191291469304254841
12539773 59 18272650108397338613
12788726 201 18412823564736193392
128993 33 17407406831831375393
13027679 85 18337677537167430851
13032168 30 18341612581703687840
13965767 371 14740678633325997267
13994607 96 18335436667792403894
14123250 116 18199194988215519040
14251751 93 17766277579136245398
14787075 74 18410011005855958251
14931854 50 18408880750409186180
15183329 4 18189066331021018630
17357779 13 18200874110027475136
17492 54 18334283271805573709
20510252 161 18188215398081419594
20775438 99 16975294832400596287
21141583 151 18343016666895370072
21623110 236 18339932627058752280
23419403 2 18048034366131832307
23557571 272 18267602341362601238
23558518 356 18051132497450849226
394222 165 17242150371858397315
469060 322 16806753817266127074
531348 171 17845946113485323630
6438718 38 17917162601884972200
6786 2 15765591962122656225
81228 2 18341058427922065720

> <PUBCHEM_SHAPE_MULTIPOLES>
423.16
7.1
4.15
1.69
12.82
1.4
-0.05
-0.06
-3.38
-1.69
2.2
-1.27
0.22
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.221

> <PUBCHEM_SHAPE_VOLUME>
237.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$