128861
  -OEChem-05072409473D

 32 34  0     0  0  0  0  0  0999 V2000
    0.4531   -0.8154   -0.0948 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7701    2.6724    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    2.1069    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -2.6149    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -0.5518    2.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811   -0.6447   -0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    0.6936    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    0.2228   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -0.5976   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -0.0056   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    1.6405   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    1.8286    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.8666    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -1.7083   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -0.1729    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -1.5320    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -0.0510   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   -0.2462    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   -0.3885    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -0.2668   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386   -0.4355   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    2.8388    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -2.7043   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569   -0.1372    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    0.0789   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -0.1114    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -0.3011   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    2.3231    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    2.7673   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -3.4224   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718   -0.6899    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356   -0.6459   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
128861

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.87
10 0.09
11 0.09
12 -0.18
13 0.08
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.03
8 0.85
9 0.92

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
524

> <PUBCHEM_CONFORMER_ID>
0001F75D00000001

> <PUBCHEM_MMFF94_ENERGY>
66.3312

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17704074018638296795
11471102 20 18410008870877566468
11796584 16 17168140139458242851
12107183 9 17626118446618265883
12236239 1 17775286092945981735
12553582 1 18342458136426152214
12596602 18 17418091074418848131
12633257 1 16487258759438229385
12670546 56 17561361803115208465
13134695 92 18341608252376932813
13140716 1 17980194507309113024
13533116 47 18272930539818113907
13544653 18 18407761421528122597
13760787 5 18342737424895270100
13862211 1 18410852123408714306
13955234 65 18412259576001976016
14386348 63 17967250918744899867
14739800 52 16056018290591302816
15196674 1 18411416176757007796
15375462 189 18131913771356827280
15788980 27 18412542098344071047
15961568 22 16009317629529233580
17357779 13 18261098665190344053
17844677 252 18409451362452673533
1813 80 18272101465148629396
18186145 218 17530963553417685728
18785283 64 17679873887754403429
193927 3 18336553698961331078
200 152 18343295959928253093
20028762 73 18202558454420573598
20281475 54 18201994443366519182
20645477 70 18408597054992703886
21033648 29 18114728413378845741
21065198 48 18060144236485645689
21065201 7 16660355961462297538
21267235 1 18413111632846587878
21641784 216 18115324301647925196
221490 88 18336828581358154892
23175994 123 18187085061805338197
23402539 116 18342172220163314919
23557571 272 17240472602807944428
23559900 14 17385724682012814362
239999 70 17822010934837756994
26918003 58 18114178639978529826
2871803 45 18187643570604079386
312423 11 18339372859728234084
345986 75 17987794103782952658
34797466 226 16805331010591472647
46194498 28 17604425322931540637
465052 167 18343304777169571223
474 4 17771333459913123720
5104073 3 18268423534983135912
5281201 14 17967812734642436740
5283173 99 18042956589279916357
573450 72 16917066668219865647
7064713 232 16917064434441577462
77492 1 17632297921368368605

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.34
2.02
1.08
3.78
0.5
-0.1
-4.38
-0.55
-2.92
-0.06
1.79
-0.15
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.134

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$