12133005
  -OEChem-10012103333D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.1851   -0.7266    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.0519   -0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    2.7892    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -2.9290    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -0.2018   -0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -2.6931    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    3.0361   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611   -0.9543   -0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    0.7131   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -0.5461    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    0.3928    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.9052    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586    0.8368   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    1.6658    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -1.6928    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    0.0406   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -0.3112   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -1.5737    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -0.1236   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -0.1296    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -0.4578   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -0.4638    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400   -0.6280   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    0.0051   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -0.0055    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9816   -0.5844   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -0.5937    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    1.9721   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    2.5157    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -2.8168    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    0.6540    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -2.4176   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -1.0322    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  2  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12133005

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.08
11 0.05
12 0.47
13 0.08
14 0.09
15 0.08
16 0.03
17 0.08
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.08
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
33 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.57
8 -0.53
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 donor
6 1 9 10 11 12 14 rings
6 16 19 20 21 22 23 rings
6 9 10 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
903

> <PUBCHEM_CONFORMER_ID>
00B9228D00000001

> <PUBCHEM_MMFF94_ENERGY>
70.0809

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.868

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266459794236605802
10967382 1 18410575119597836704
11471102 20 18409448123931177061
11796584 16 17095241427889268563
12107183 9 17839474284758757961
12236239 1 17775007925241788489
12553582 1 18341603811222090463
12596602 18 17203045287570985883
13140716 1 18123466352533193048
13402501 40 18114187470964638307
13533116 47 18271806869642635827
13544653 18 18335143059564639581
13862211 1 18410291394084968082
14386348 63 17894632578245898859
14790565 3 17832434472151805212
14863182 85 18412270523636736926
15196674 1 18338517426517224096
15375462 189 18131350816981747145
15961568 22 16154276147023259252
16945 1 18410855499015346312
17357779 13 18260537914465841581
17492 89 18122905335336712254
1813 80 18271821085325210725
200 152 18342453729821328875
20028762 73 18202280320775243462
20645477 70 18334289890107505571
21267235 1 18412550894579693422
21641784 216 18041860423505582476
221357 26 18334003991952965789
221490 88 18336828585310250340
22182313 1 18264183899266143052
23175994 123 18186523215858952445
23559900 14 17821731666846592825
2871803 45 18261392213293496138
312423 11 18340217284283754724
314194 84 18342455958883462471
33824 294 18409164441689247650
345986 75 18059852814106059256
34797466 226 16443355294543323303
46194498 28 17604427526513488029
465052 167 18343306985120260991
5104073 3 18196928882145034458
5283173 99 17969492728697257365
602551 16 15123220096102095077
7970288 3 18339359648051129327
9709674 26 18336834074004446850

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
10.97
2.6
0.86
8.17
0.58
0
-4.48
0.05
-2.83
-0.01
1.07
-0.08
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
959.273

> <PUBCHEM_SHAPE_VOLUME>
223.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$