21330
  -OEChem-10091909233D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.2832    1.3359    0.0401 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -1.5026   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    2.0960    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    1.9318   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -0.1136    1.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290   -0.0775   -0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    0.8254   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1739    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -0.3937   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -1.3472    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -0.1191    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -2.6833    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.0200   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    0.0158   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.0002    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617    0.0734   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    0.0579    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    0.0945   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    1.6614   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    0.6037    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -0.6714   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -0.2266   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -3.2463   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -3.2619    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -2.6198    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -0.0886   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    0.0001   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   -0.0256    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    0.1020   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    0.0743    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    0.1394   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
4
5
3
1
6
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.21
10 -0.06
11 0.62
12 0.14
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.36
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
4 -0.65
5 -0.57
6 -0.55
7 0.11
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 1 2 7 8 9 10 rings
6 13 14 15 16 17 18 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>
0000535200000002

> <PUBCHEM_MMFF94_ENERGY>
47.6159

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18199189482046456781
12236239 1 17603861200330538931
13296908 3 16702024158220962552
13675066 3 13479137908462111068
14004511 7 17385443215657361948
14123260 362 17749399165037357932
14386348 63 17489590086500886414
15375358 24 17775001310602126350
15961568 22 18267577091445826288
16752209 62 18335687356638942955
17870717 6 18059307508073669806
1813 80 14045752559766485336
18186145 218 17917714565343608056
19489759 90 18343016679848655218
200 152 17167858681713836325
20112054 13 14851605479328801234
20279233 1 17775289374153569230
20300324 65 18408886256420160893
20645476 183 17894622682488768275
20645477 56 18410862040118506968
20645477 70 16486981648739070278
20871999 31 18343304764252676077
21079973 296 18060415850132918422
23175994 123 17275106158552812281
23402539 116 18412254043551264141
23402655 69 17385443245928030510
23557571 272 18201717375253341560
23559900 14 18201719540270097898
2838139 119 15937789875673697687
3082319 5 17967816076290457722
3268164 11 18341041960917525237
474 4 16805322189018582194
4921388 177 18341342153314206099
573450 72 18334284362674701394
9709674 26 18131357401346298006

> <PUBCHEM_SHAPE_MULTIPOLES>
345.82
9.23
1.75
1.37
6.95
0.47
-0.08
-0.71
2.12
-2.43
-0.12
0.69
-0.22
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.168

> <PUBCHEM_SHAPE_VOLUME>
196

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$