14833388
  -OEChem-03262308173D

 32 35  0     1  0  0  0  0  0999 V2000
    0.5508    1.1442    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -2.0518   -0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    0.6692   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    0.7966   -0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    0.1389    0.8499 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1162   -1.1675    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    0.3563    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.9578    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090    0.4221    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -0.7676    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -2.1635   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -1.8112   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    1.6210    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    0.9975    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -0.6232   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    0.1460   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -1.2471   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    1.7638    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    0.6461   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    2.0879   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    0.1330    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -3.1064   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.8853   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    2.4983    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    2.0771    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -1.4960   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -1.8963   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    2.7517    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839   -0.0761   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528    2.3296   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    2.4640    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    2.5835   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14833388

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 -0.07
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.16
20 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.36
4 -0.53
5 0.56
6 -0.17
7 -0.14
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00E256EC00000002

> <PUBCHEM_MMFF94_ENERGY>
74.4167

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.838

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334577979386710032
10411042 1 17257654946453041930
10498660 4 18188203183378877261
11471102 20 18411700959227528594
11578080 2 16556762325562627531
11796584 16 13829835895332296821
12236239 1 17894908551079249088
12670546 177 18131631179482651173
12788726 201 17632020736578983009
12916748 109 18408890615985987585
14528608 73 18413109485326016676
14790565 3 18126013663351117625
15196674 1 18411138021752944219
15420108 30 16184123081928294378
15475509 84 11963383020918596486
17959699 21 18408605868413216712
18335252 98 18335425703442874547
200 152 17346878940324154923
20602899 9 16128658565293676919
20645477 56 18335701667221968897
20645477 70 18271527481630193062
20871999 31 18341887550074087407
21267235 1 18340776944160709243
21304253 335 18259710012338188036
221357 26 18201714025347746345
231179 274 17603580794679268373
23227448 37 18337393854271646780
23402539 116 18341325664834250957
23402655 69 18343301452848552814
23559900 14 18201432636201855816
2748010 2 17477196597385349435
296302 2 18407761438787099902
29717793 49 17775007839057599868
3004659 81 18337674114500878862
335352 9 18410013209464591686
34797466 226 17632303405931258212
34934 24 18409726287931227242
350125 39 18339930423776634337
3545911 37 18410014342365143208
3759504 43 17967254229885578323
4028521 119 18334009463334982325
4214541 1 18411419509598492136
4340502 62 16660648427597890539
474 4 17749395901036429220
495365 180 17489291019570116898
5104073 3 18408325475567792578
633830 44 18337389327418691367
67856867 119 18410284792920616570
6786 2 12890068926957517467
69090 78 18412824664089662803
9709674 26 18342463633715889398
9981440 41 18262518234018878866

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
10.91
2.15
0.72
1.46
0.25
-0.02
-5.37
2.81
0.55
0.06
-0.12
-0.04
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.951

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$