188928
  -OEChem-04192413393D

 33 35  0     1  0  0  0  0  0999 V2000
    0.0730   -1.3011   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -2.0871   -0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -2.8439   -0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    2.4622    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -1.1608    1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    0.6432   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    0.0787   -0.5392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3173    0.9960    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.7281    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.2265   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -0.5698   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -1.6706   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    1.7435    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -0.8454   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -0.5414    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    1.1314   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    1.4687    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    0.1773   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -0.4045    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    1.2685   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    0.5005   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    0.2845   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    2.0455    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.7911    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    2.7516    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -1.2429    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    1.7369   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736   -0.0392   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    1.9778   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -2.6822   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    2.0960    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -0.9370    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488    1.3123   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188928

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
8
3
12
9
4
13
14
10
2
6
1
15
11
16
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.14
11 0.09
12 0.63
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.42
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
250

> <PUBCHEM_CONFORMER_ID>
0002E20000000007

> <PUBCHEM_MMFF94_ENERGY>
62.6269

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408600370754734155
10411042 1 17837208543524440783
10616163 171 18338802324551831926
10912923 1 18187643622048689456
11315181 36 18260829349555912372
12107183 9 17974843974210693378
12236239 1 18333732429623435452
12390115 104 17987253165848347697
12403259 415 17632573881216655448
12403814 3 17967249789268955493
12670546 56 18334288803628622268
12788726 201 18046913954544919427
13140716 1 17981612868624063827
13167823 11 18333450962809475994
13583140 156 17131826573539071942
14739800 52 18197770210589277928
15042514 8 18196095662890974927
15196674 1 18412265008307670254
15375358 24 17704073992805170060
16752209 62 18342735264585184031
17349148 13 18342736338342429862
17980427 23 18411703209664233725
1813 80 16950851297814398318
18681886 176 18343022242295689636
19489759 90 18202282515286363381
200 152 18113896095554929830
20511986 3 18189036724909028748
20715895 44 18047749309031473997
21033648 29 16845283943588494978
21065198 48 18334292085152317994
21267235 1 18336837492803630742
23402539 116 18343298175904804149
23557571 272 17846224379313861278
23559900 14 18059586732856587638
2838139 119 17314493861111919213
300161 21 18335415768761324108
345986 75 17605818249877815720
34797466 226 17489595605397036556
350125 39 18412267268330893097
4214541 1 18411139151455937172
474 4 17387701741611990028
495365 180 17274539807112101022
5104073 3 18333730234489122040
559249 180 18410009914676114094
573450 72 18409725166475082779
67856867 119 18263362650164156572
7064713 232 18339920420355034400
7226269 152 18060421287414244961
9709674 26 18342466958062742246
9981440 41 18410862057589046595

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.58
2.14
0.93
6.32
0.58
-0.04
-2.97
-1.18
-2.55
0.03
0.87
-0.03
-1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.049

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$