3482905
  -OEChem-03252304313D

 40 43  0     1  0  0  0  0  0999 V2000
   -0.6029    0.9043    0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    0.4110   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    2.6134   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.9838   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -2.9211    0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    0.1561   -2.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -0.1838   -0.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0118   -1.4934    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -0.6020    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    0.6854    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -1.7814    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    0.1502    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.7692   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    0.3726   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    1.8218    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    1.6307   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    0.3037   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    0.3046    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    1.8334   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    0.6117   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    0.6126    1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    0.7662    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -2.2897    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -1.1532   -2.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634   -0.2681   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -2.3205    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.4536    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    2.8191    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    0.2022    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    2.1083   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    2.0759    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8426    0.7337   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253    0.7359    2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5634    1.0069    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -3.3725    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -1.8044    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -2.0026    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -1.4563   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.8806   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -1.1290   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3482905

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.08
11 0.42
12 -0.14
13 0.08
14 0.08
15 -0.15
16 0.08
17 0.08
18 -0.15
19 0.56
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.28
28 0.15
29 0.15
3 -0.36
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.57
6 -0.36
7 0.42
8 0.06
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 3 14 16 19 rings
6 1 7 8 9 10 11 rings
6 12 17 18 20 21 22 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0035251900000001

> <PUBCHEM_MMFF94_ENERGY>
91.5073

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.952

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760652460511625906
11471102 20 18409451358146916258
11796584 16 15267354998141364140
12236239 1 17917996066190550473
12403259 415 17603866667839718255
12616971 3 18342732979736247295
12644460 14 18333454231532640514
12730499 353 18334304183621601338
12788726 201 17703523090077148984
13140716 1 18335989730794939914
13583140 156 16371270238394827033
13675066 3 17385728010269350114
13760787 5 18411698759829707171
13782708 43 17458629965277774459
15081414 286 18261117374263323916
15196674 1 18409172133606747587
17349148 13 18341601586597907818
1813 80 17769665204426370590
18186145 218 18410015446314137270
20511986 3 17988913453595857353
20612939 158 18411135809923693741
20645477 56 17749108928126909805
20645477 70 18261672588885277114
20739085 24 18189917343375921152
21033648 144 18336539512372739748
21033648 29 17458617913245619965
21033650 10 16342607001187846040
21065201 7 15719394992875211435
22122407 14 18196387935531389729
22182313 1 17603861182945013412
23402539 116 18201721790289914924
23402655 69 18130790078809941084
23559900 14 16226892125591115251
25147074 1 18272923946922228982
335352 9 18410018745682425118
34797466 226 15123501549324433161
34934 24 18339642338992934968
4409770 3 15461241066223833225
469060 322 16806442690627034391
474 4 18412266146631986553
5104073 3 18334582355826718267
602551 16 15864649352412330617
633830 44 18343029882108761351
8272917 22 18341338803234265206
9981440 41 16479345814735053505

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
11.63
2.34
1.46
3.06
0.7
-0.67
-3.66
-0.13
-3.52
0.13
2.72
0.29
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1022.081

> <PUBCHEM_SHAPE_VOLUME>
243.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$