53239963
  -OEChem-05092410033D

 33 36  0     0  0  0  0  0  0999 V2000
   -0.1254   -2.3758    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -0.4467    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -2.0228    0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    0.5861   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    2.0938   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    2.4928    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    0.1066   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    1.2039    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -0.1622   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    0.2729   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.1805   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -0.8958    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    1.0373    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -1.6614    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555   -0.2539   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -1.3556   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    1.5121   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -0.8768    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    1.5545   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    0.3715    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    2.5587    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    2.4546   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    3.2538   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    2.8672    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -1.9714   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961    1.8924    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   -2.9723    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -2.3459   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    2.4442   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -1.7883    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    2.5136   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    0.4329    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878   -1.3984   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  3  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53239963

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.03
11 -0.15
12 0.12
13 -0.15
14 0.62
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.17
5 0.14
6 0.14
7 0.03
8 -0.14
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
82

> <PUBCHEM_CONFORMER_ID>
032C609B00000001

> <PUBCHEM_MMFF94_ENERGY>
99.8481

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336817706981445288
10090160 65 18187361051586487758
10498660 4 18409446951389398132
10616163 171 18412827966988130775
10906281 52 18338817657995866057
10967382 1 18410574006631568876
1100329 8 18194120939252303177
11132069 177 18411976970763193784
11578080 2 16953087618006734430
11806522 49 18408886239182373269
12107183 9 17690844458293294009
12236239 1 17989208153203821671
12403259 226 18264202513981107108
12403260 363 18408881802971656536
12838862 33 18339059575796669149
13140716 1 18122062275762237553
13224815 77 18409729538799327688
13533116 47 17313374587732757738
13583140 156 16443345416065794840
13862211 1 18410569608685596367
14178342 30 18051118199746859808
14223421 5 18266741277085254909
14787075 74 18410009978789055899
14790565 3 18412270532063173193
15196674 1 18410573955102543309
15442244 35 18121779431192366082
15536298 74 18341896273057297654
15927050 60 17333935747098244413
16945 1 18050003290165474444
17349148 13 18040152924590713536
17492 89 18265894657454039875
19591789 44 18267584795824818435
200 152 18343016692559594181
20510252 161 18271527507051629409
21267235 1 18410864247715911823
21421861 104 17970907756584473099
21652331 79 18410573993905071964
221490 88 18338243652543898002
23402539 116 18342169007490880494
23557571 272 18202291268635720396
23559900 14 18125434220580412622
26918003 58 17967533493069740675
2871803 45 18408601444127176157
335352 9 18410855442990491084
34797466 226 16486699180839371776
34934 24 18410851045582315567
350125 39 18410292489322688548
3545911 37 18410013243106710108
4214541 1 18339079293838531276
4409770 3 16167489678645219318
474 4 17749395914063879444
474229 33 18410855477387412102
5104073 3 18338798909777902208
5283173 99 17969772004635057229
537710 114 18410296942623551861
5486654 2 18410859901187656094
58051976 378 18341330011515227764
59755656 215 18410860932497174806
6333272 397 18408603665136964608
69090 78 18411698803053771178
7097593 13 17393593688732126802
7364860 26 18269838606174055622
77779 3 18411983542068398804
9709674 26 18339367370217042142

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
9.8
2.34
0.61
0.61
0.18
0
-0.03
-0.04
-0.04
-0.06
-0.01
0.03
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.074

> <PUBCHEM_SHAPE_VOLUME>
207

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$