5897572
  -OEChem-05092414123D

 32 33  0     0  0  0  0  0  0999 V2000
   -6.3169   -1.1002    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    0.9232    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -1.8710    0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    1.8292    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    0.3649   -0.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -0.1656   -0.8011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    0.1094   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.0546   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -0.7892    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    0.7598    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -0.2898   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    0.4077   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    1.3696   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -1.3066   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772   -0.2905    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927    0.1912    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    1.7367   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -1.7397   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798    0.8944   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -0.9792   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -1.2429    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    1.3508    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    2.0373   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.9155   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    1.2575   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -1.0402   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191    2.6810   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -2.6778   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7014    1.2612   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345   -1.3964   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584   -1.8967    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591    1.7251    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5897572

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
5
32
26
25
11
38
4
35
3
6
24
22
2
27
23
28
29
17
36
21
20
18
30
12
8
15
19
37
33
7
34
14
9
10
13
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 0.54
11 -0.05
12 -0.05
13 -0.15
14 -0.15
15 0.09
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.57
5 -0.5
6 -0.5
7 0.01
8 0.01
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
93

> <PUBCHEM_CONFORMER_ID>
0059FD6400000001

> <PUBCHEM_MMFF94_ENERGY>
44.1849

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.245

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18411410748719991360
10354089 29 17846780724240603416
11045977 3 18411136943694807040
11089746 13 15482383223078637314
11315181 36 17458347455329476285
11545043 162 18334858307559751473
12516196 113 18411419509604065789
12616971 3 17132109134826042869
12730499 353 18342741806548304766
13167372 99 17346323643823334816
13533116 47 16486978345856965614
13675066 3 18411136943705382925
1420 363 18407763629230944487
14341114 176 18343868809770859060
14933364 13 18411139130134133452
15042514 8 18042699476043556195
15188451 53 17894628205895578747
15348495 7 18339079392606558976
15475509 35 17677596585695935578
17844677 252 18260836989849447749
18222031 100 16660647370766851663
19433438 28 18408885126933621157
19489759 90 18113336397577657709
20645477 70 17845653647259807102
21033648 29 18201421563507199705
21623969 137 18131073727193272910
220451 1 16845851295609120566
2297311 6 18187654574410583781
2303208 19 18338245881230861807
23402539 116 15068336796180130607
23522609 53 15720539545661510741
23559900 14 18408319982146481401
239999 70 18409452466971470462
2767999 5 15410891846952578811
29717793 49 13912319062909213898
300161 21 17203320118106500606
3004659 81 17458355130309369110
3383291 50 17749961076342684307
351380 3 15791729710929651856
3545911 37 18273495680526472996
4073 2 18261115196735782890
4214541 1 18260551100126034437
5104073 3 18339643321817805208
5364581 5 18120930865550186496
5924683 9 18271522126154310135
9995097 60 18341613698194549414

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
18.06
1.64
1
0.04
0.04
-0.05
0.3
-3.75
-0.11
-0.1
0.09
0
2.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.224

> <PUBCHEM_SHAPE_VOLUME>
204.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$