58819940
  -OEChem-04232410313D

 30 32  0     0  0  0  0  0  0999 V2000
    6.4046   -1.6201    0.0031 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2960    0.6331   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    0.6676   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -1.3791   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    0.1194   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -0.3347   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -0.0719   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    0.3528    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -0.8064    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    1.4860   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.5539   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.3805    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.9779   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -0.3659    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    1.9265   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    1.0006    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    1.0775    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -1.2809   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377   -0.2532    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668    1.6775   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -1.8744    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    2.2365   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -2.5416   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    2.4216    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -1.8060   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    2.9904   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    1.3605    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539    1.8775    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -2.3168   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1978   -0.4891    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  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  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58819940

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.11
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.58
30 0.15
4 -0.57
5 0.05
6 0.09
7 0.56
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 donor
3 3 4 7 cation
5 2 4 6 7 11 rings
6 5 9 10 14 15 16 rings
6 8 12 13 17 18 19 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>
0381856400000001

> <PUBCHEM_MMFF94_ENERGY>
48.7991

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16081087078000070360
10595046 47 18412544336074779593
10763959 59 17676201360161792324
11045977 3 18186805806856967899
11287383 113 18412265055583660179
11315181 36 18273497871197235993
11719270 70 18131347475729851854
12107183 9 17689152310183106833
12166972 35 18334580156803845052
12236239 1 18272369775976457901
12403259 415 18040707056950097756
12616971 3 18060129959961463524
13167372 99 18271529706064556305
13167823 11 18410852174547128911
13533116 47 17846499206472748234
13785724 45 17834674894924236034
13862211 1 18412824689769808823
1420 363 18186525418849913315
14251764 18 18335416881663944210
14341114 176 18335144206426655873
14528608 73 18411419535458018829
14933364 13 18409169913192914933
15183329 4 18342464712126551262
15196674 1 18410856581183418689
15778101 99 18340489959606088705
17834072 33 18341894112377504879
17844677 252 18411707573150435113
18222031 100 16153425060566915798
19489759 90 17022901251131678413
200 152 18202845457145618433
20281389 69 18334856117084459681
20645477 70 18341615893719611046
21150785 3 12035737539257041683
21267235 1 18410580573684225618
21315763 129 18411419492593157613
21315763 28 18411980256893060623
21709351 56 18334288765000284349
220451 1 13190342365805986289
23035841 295 18412265025941109715
23402539 116 18273209807260554381
23536379 177 18412544305740937922
23559900 14 18408882974959606384
29717793 49 17917998256903303612
300161 21 18040427781566061995
3004659 81 18408324372362342914
335352 9 18410576176555749126
34797466 226 17561092448478327701
351380 180 18408604777032581232
3545911 37 18410013234226566647
4073 2 18041003985219373330
4214541 1 18410855452092310021
42630746 31 18059859433178598438
42788 4 18410856559666169829
4325135 7 18343580763842274111
474229 33 18412263956441674303
5104073 3 18410293631198135419
542803 24 17022905653019378885
54446538 1 18342457028045385161
59755656 215 18262238824504796406
59755656 520 17967530185993064651
7495541 125 17417527028984905395
9971528 1 17894351098715979292
9996256 80 18341048596742295471

> <PUBCHEM_SHAPE_MULTIPOLES>
381.12
16.86
1.77
0.61
4.31
0.14
0
-0.84
-0.01
-1.19
0
-0.06
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.385

> <PUBCHEM_SHAPE_VOLUME>
215.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$