683944
  -OEChem-05221322113D

 29 31  0     0  0  0  0  0  0999 V2000
   -4.0821    1.5350    0.3355 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    1.8134    0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836    0.4880   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    0.6850    1.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -1.2807    0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -1.1005    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.6359    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    0.6150    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -0.1417   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    0.1630    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -1.8737   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -1.3922   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    1.7258   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -0.1100    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    0.1291    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -0.6529   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614   -0.0792   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    1.1124   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368   -2.7304    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -1.2814    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    0.7724    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -2.8557   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -1.9848   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -1.9140   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4066    1.8212    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    2.5574   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643   -1.5887   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4386   -0.5179   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    1.7550   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
683944

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
60
10
52
19
31
30
56
14
4
40
61
54
2
57
44
58
13
36
15
27
9
38
39
55
37
46
47
59
34
48
20
28
22
21
53
17
43
51
32
16
41
24
33
49
23
50
18
29
25
42
35
5
6
26
1
45
11
12
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 0.56
14 0.71
15 -0.05
16 -0.15
17 -0.15
18 -0.11
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.37
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.57
5 -0.73
6 -0.14
7 0.44
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 15 16 17 18 rings
5 2 3 8 9 13 rings
6 6 8 9 10 11 12 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>
2

> <PUBCHEM_CONFORMER_ID>
000A6FA800000003

> <PUBCHEM_MMFF94_ENERGY>
34.064

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18186801378977904421
11128504 68 18272366469321093071
11543360 7 18060697299535095135
11796584 16 13037533262486342060
12251169 10 12035733127882555818
12363563 72 13110963132465477627
12596602 18 13406802128881141100
12633257 1 12829209991986691683
12670546 177 18202281390347764933
12707595 3 14620785003431286955
12714826 92 14405188335508970443
12730499 353 18335148574487803355
12892183 10 11242262848274371319
13103583 49 7997701925375061749
13675066 3 13479126870195700443
1420 369 11384114150387788221
14251757 5 17844516919951953855
14252887 29 11311765164198964318
14366163 111 18340200804884571609
14528608 73 18412538825737370693
14576447 43 16988846068657254742
14848178 96 18259987080319795332
14957384 54 16950847028379295052
15188451 53 8213847173213607377
15210252 30 18260831488197314708
15238133 3 14996285799349236486
15239191 94 13326853331548233805
15375358 24 17967814959219302181
15475509 84 13768463376904946694
15527383 91 15140945233260033320
15885798 251 11095883783053059179
16752209 62 15482672325848927543
17834072 32 17823142374830834228
17959699 21 18338233765613429217
1798214 55 17676489432234207351
1813 80 12535627197742478371
18186145 218 18187086109640091307
193927 3 13254797966619451015
19782 4 17458340844957985167
19784866 34 18040431067063101923
19862831 5 18131068212681708835
20388580 30 14189290495331150730
20871999 31 17704068495811403471
21065199 12 7853571314277568903
212916 134 15864067676485913745
21864079 5 18116432544785593769
231179 274 17967535692277514968
23402655 69 18201442449737487337
23557571 272 17968390042829939667
23559900 14 18341605963212300194
2838139 119 18335418028093768988
3082319 5 17704076165995370307
316301 35 11384115224304075780
328317 168 18114176454151347421
341906 21 16153430528123535037
4028521 119 18408888455364243089
42 15 8574711321359580791
4259306 186 14692575407437634421
465052 167 12679169575094819677
474 4 18186803603596864645
5352402 22 9655578512945923300
59027123 10 18130231436861445029
5924683 9 12396593953064538625
633830 44 18336549296656620147
7808743 9 17168721845865856116
7970288 3 12679466382456353437
960060 61 17203315707391475813

> <PUBCHEM_SHAPE_MULTIPOLES>
351.69
11.04
1.84
1.37
5.53
0.05
-0.03
5.28
5.07
-1.21
-0.08
0.5
-0.13
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.021

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$