58571548
  -OEChem-05052412583D

 31 34  0     0  0  0  0  0  0999 V2000
   -2.5178    1.0319    1.1423 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.7611   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    2.6240   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -0.9310    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.7088   -0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -0.5947    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    0.3084   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    0.6562   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -0.7392    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    0.1147   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744    0.2790    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   -0.6259   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -1.6691    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    1.6520   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957    0.8645   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -0.2120    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.4764    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    0.4753    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -1.3592   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3129   -0.2630    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379   -1.1689   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906   -0.0189   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -1.7235    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -2.6612    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885    1.8548   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -2.3290    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109    1.1808    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -2.0694   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374   -0.1262    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473   -1.7343   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467    1.0020   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 22  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58571548

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.33
11 0.04
12 0.23
13 -0.15
14 0.71
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.23
20 -0.15
21 -0.15
22 0.42
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.06
4 -0.57
5 -0.57
6 0.03
7 0.06
8 0.08
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
037DBB1C00000001

> <PUBCHEM_MMFF94_ENERGY>
66.529

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14836116668124826594
10299344 5 18343586239894103022
10447042 23 17894625929525988850
10906281 52 18264509371961141086
11315181 36 17989207066703631731
11524674 6 15482669087090159567
12107183 9 17623016690162423195
12166972 35 18341613745503026064
12236239 1 18273498991872411617
12516196 113 18411417319265592976
12596602 18 17632576080224184346
13288520 33 18131069346938099147
13583140 156 15769486526375454273
13685833 64 18114185245954774723
13862211 1 18335136484397146138
14251764 18 18272089422482181112
14849402 71 17987513887522537744
15183329 4 18187918461733548533
15461852 350 16702294655957909013
15788980 27 18187081754637997285
17492 89 17974281028969730578
17857418 61 18412824690107315003
1813 80 18188223012852187789
18222031 100 18408595972407549376
18681886 176 18130499829257203970
19489759 90 16630528432279594019
200 152 18411698794737967897
20028762 73 18343863325288176118
20612939 158 18114747139030055093
21033648 29 17386270087241038389
21236236 1 18261954046845993197
21267235 1 18410299111539487438
21641784 216 17677065550753070868
22224240 67 18343015610818809498
23035841 295 18343021090390048330
23402539 116 18343580746414387319
23522609 53 18194150514651363468
23559900 14 18265048222826834025
23569943 247 18053393098085826978
25147074 1 18338252508392331789
26918003 58 17894355483581851433
3004659 81 17894909642190956612
3411729 13 16700881890336707008
345986 75 18338223860928176641
34797466 226 16558477490903667720
351380 3 18411697690330297895
4073 2 18114748247205568075
4340502 62 16153425052404392282
4463277 17 18410011031145941524
465052 167 18412267254686427078
5104073 3 17987804145690732283
559249 180 18343582945859811439
59682541 35 18410285948561965384
67856867 119 18201437047048905041
7495541 125 16845288388547349945
9849439 229 16051849788903265793

> <PUBCHEM_SHAPE_MULTIPOLES>
434.01
16.09
1.71
0.89
2.63
0.52
0.07
-5.68
1.1
0.29
-0.24
-0.81
0.05
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.594

> <PUBCHEM_SHAPE_VOLUME>
231.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$