69091
  -OEChem-10091914163D

 29 30  0     0  0  0  0  0  0999 V2000
    0.2086    0.6735    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -2.2744   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -1.2467   -0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.0379    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    0.4342    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.0462   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.7476   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -0.5842    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.9867   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -0.3451    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631   -0.9657   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -0.2676   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    1.3797    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451   -0.2930   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -0.6440    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    1.7013    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985    0.6896    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    1.1805   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -1.1962    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    1.5988   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.7694    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    2.1926   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.4804    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144   -1.2704    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -0.2954   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -1.4218    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    2.7397    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477    0.9403    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027   -2.8285   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69091

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
40
45
43
12
34
4
39
9
28
7
29
21
38
2
36
10
3
31
18
41
19
5
25
44
8
37
6
24
22
35
13
23
16
17
26
20
27
11
14
15
32
33
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 0.08
12 0.63
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 -0.14
5 0.08
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00010DE300000001

> <PUBCHEM_MMFF94_ENERGY>
56.1349

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18336266833363203995
11796584 16 18060423478654778238
12107183 9 17539398830574737176
12236239 1 18259705592848299872
12251169 10 18334293158667327613
12346177 29 17346307250138816407
124424 183 17346596374288549160
12670546 56 18333725840468623620
128620 24 11891333140657040970
13167823 11 18259704510147243802
13675066 3 17988639714065963758
13760787 19 18333730212819125554
14386348 63 17132119047910975828
15042514 8 18268994370523619751
15375358 24 16988843877970622100
17804303 29 18271805756903422529
17834072 33 18113902684361887492
1813 80 16950852397067511326
18186145 218 17167858694899496536
19050596 39 18113616798190019848
19422 9 18259703427942020678
19489759 90 17988922254226238353
200 152 17458341944242870073
20233049 118 18273213088837452344
20279233 1 16774081777765008828
20281475 54 18186791491810351386
20645477 70 15068888734233070224
20681677 155 18407477765035066898
21033648 29 16773501197049965784
21267235 1 18334021600559178379
22646028 1 18259701211538474864
2297311 6 18272661142273654101
23175994 123 16845296055111621505
23402539 116 18131345302254464077
23402655 69 17676201338781666812
23557571 272 18059861619232685568
23559900 14 18131912672346307432
26918003 58 14980237357515633950
300161 21 18187638111505538680
3545911 37 18341614789200476013
42 15 18409446977433183520
4214541 1 18409730659817583341
474 4 17314800817639148508
5104073 3 18337110163192246496
542803 24 17967535670591824732
559249 180 18336824191479799594
573450 72 18408878538337549779
58051976 100 18335139816674569991
69090 78 14979951475775948821
77779 3 18333452053551762600
8272917 22 17968658203107352458

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
11.01
1.47
0.91
4.24
0.22
-0.07
-0.31
-0.34
-1.5
0.14
0.64
0.04
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.673

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$