17076
  -OEChem-09042104473D

 31 31  0     0  0  0  0  0  0999 V2000
    0.5340   -1.1857   -0.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    0.0007   -0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.7855   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.0874    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.6397    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -0.2698   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    0.3141    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.9579    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    2.3749    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    0.9306   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -0.5962    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    0.6295   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -0.8973    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233   -0.2844   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -1.1686   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -0.1412   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    1.2522    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659    0.8014    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    0.5449    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    1.6838    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.6211    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -2.6174    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591   -2.5460   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    2.2634   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.6894   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895    3.1812    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082    1.6418   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862   -1.0809    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    1.1061   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -1.6095    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675   -0.5192   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17076

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
35
6
22
33
27
11
5
28
25
19
13
7
21
9
2
20
32
15
24
29
31
30
12
10
23
4
17
3
26
18
8
14
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.66
27 0.15
28 0.15
29 0.15
3 0.3
30 0.15
31 0.15
4 0.3
5 0.2
6 0.57
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000042B400000001

> <PUBCHEM_MMFF94_ENERGY>
27.1727

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334008393645818285
11615757 297 17917716811411076072
12500047 106 17749387040123427587
12932764 1 17675924278851891041
13296908 3 18334858328971089497
14289901 80 18340485668210735761
15219456 202 18335983142277761825
15375462 6 18334860545306297460
18175812 5 18407760339359764501
18186145 218 18040712541712992049
190213 19 15770058311240127223
19026448 4 18186800296582679881
19422 9 16559038194293320029
200 152 17917986149284955431
20201158 50 18411140199623194599
20279233 1 18261391173774104704
20645477 56 17894908508541364125
20645477 70 18343018882760956238
20671657 53 18340209562148853842
20715346 28 18260830431534191016
21501925 9 18202278066217255050
21639500 275 17988352792770437864
22096605 113 18270392918515708400
22169311 21 18261109698881997915
2255824 54 18272092708184897198
22943178 12 18259983803301576193
22959321 4 18342458131756735806
23402539 116 18040709234957173359
23557571 272 17822288028589610293
23559900 14 17967532363630420230
3248919 1 16845296042010337463
3286 77 18409448055491074108
474 4 16556759022632433456
57812782 119 18334292058934127778
6049 1 18259989270663438813
77492 1 16558753433677346241
81539 233 18264209282918150264
9709674 26 18114746048240217707

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
7.97
1.74
1.03
0.65
0.35
-0.02
-1.2
0.33
-2.21
-0.04
0.4
-0.04
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.082

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$