5307918
  -OEChem-04252411373D

 35 36  0     0  0  0  0  0  0999 V2000
   -2.8374    2.4124    0.5220 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    1.1176    0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -2.1641   -0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.0589    0.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    0.9061    0.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -0.0177    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451    0.2596   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -0.0590    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -1.0574    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.3848    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    0.3417   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -0.3034    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.9706    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    0.7185    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -1.6097   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    0.4342    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -1.8942   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.8721   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082    3.2018   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.7539    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -0.9716    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -0.5299   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    1.2010   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -2.1013   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    1.1487   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832   -0.5971   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    0.5375   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    0.9086    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -2.4669   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    1.2077    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -2.9112   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407   -1.0944   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010    3.1848   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    2.7094   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    4.2466   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5307918

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
42
25
32
26
45
15
27
17
14
10
44
37
2
43
35
6
8
49
5
21
7
22
29
4
23
20
13
48
12
31
36
24
47
11
46
3
18
9
16
40
30
41
38
33
39
28
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.33
10 0.2
12 0.12
13 0.72
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.23
2 -0.02
24 0.15
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.55
5 -0.41
6 0.18
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 19 hydrophobe
1 3 acceptor
1 4 donor
1 5 acceptor
5 2 5 8 9 10 rings
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0050FE0E00000001

> <PUBCHEM_MMFF94_ENERGY>
38.1157

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261106413305869907
10411042 1 18050287270053241163
10638233 991 17822020843512412900
10670039 82 18408605855539014124
10730089 173 18411421704717378492
10912923 1 17822004298981416130
12107183 9 17613143084102723338
12236239 1 17894910728706964722
12390115 104 18200604575181491505
12403259 415 18131343120527109496
12596602 18 16877663469619787697
12670543 26 18271816688154301718
13288520 33 18273216430258574951
13668630 136 15841559587060179102
14251752 14 18411139096449472534
14251764 75 17834400021254360425
14573314 32 18273220768391666246
15042514 8 18197497544326772847
15183329 4 18412550882196003390
15196674 1 18339077077687809914
15788980 27 14549020970402544970
17844677 252 18342744043994118440
18927931 339 18341615957970079703
200 152 17132115757813397139
20281389 69 18334293163532267032
20645477 56 18341614781132826457
20645477 70 17131841906809942734
21033650 10 18119838862020648284
21236236 1 18410293584017090148
21267235 1 18341054129177176235
21279426 13 18199474260301352886
221357 26 18201998845586801712
2297311 6 18272375295310094107
23198884 109 18187088364692918546
23402539 116 18342730853985918191
23557571 272 18273219681290413749
23559900 14 18200586011799919481
26918003 58 8070027765943247254
3004659 81 18409735020333372366
335352 9 18413105070532114085
350125 39 18410856564198942785
3545911 37 18343584044717382915
4214541 1 18413105039654933689
5104073 3 18339920407433223123
542803 24 17821726152309155218
54446538 1 18260551143192005340
59755656 215 18202004313069795655
6327066 14 17972029246299147493

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
14.3
2.37
0.82
20.19
1.43
-0.08
1.88
-3.24
-4.08
-0.4
0.34
0.24
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.828

> <PUBCHEM_SHAPE_VOLUME>
216.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$