107699
  -OEChem-04262421073D

 34 33  0     1  0  0  0  0  0999 V2000
    0.2640   -0.6557   -0.2970 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2611   -0.7821   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    1.1383    0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -2.2644   -0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -0.1575   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -0.0761   -0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001   -0.0795    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.2800    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -0.3279   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    0.1879    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.5974    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    1.7745   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144   -1.1552   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    3.2751   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.9967    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -0.5582    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -0.7331    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -1.4035   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    0.1572   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    1.2662    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681   -0.2995    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -2.8265   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -1.1225    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742    0.4674    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    1.6672   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    1.4706   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5561   -1.0802   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445    0.2263    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -1.0336    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   -0.6485   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517   -2.2190   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    3.8023   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    3.5818    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    3.5941    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107699

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.97
10 0.27
11 0.28
12 0.28
2 -0.56
22 0.5
27 0.36
28 0.36
3 -0.56
4 -0.77
5 -0.7
6 -0.99
8 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 6 cation
1 6 donor

> <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>
0001A4B300000001

> <PUBCHEM_MMFF94_ENERGY>
11.9229

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18337111275515266600
11132069 177 18131633417160871842
13296909 8 18261111824933111444
13380536 53 17917440842809253415
14943859 89 12319739171823164854
15375462 478 18259704514505462726
18186145 218 12895060787563244690
187816 3 17894910754424086259
19010151 120 18410581716472483281
200 152 17822006527494637283
20344682 1 18060140959314880839
20510252 161 18340769252079724944
20645477 70 14129604546848528184
20711985 327 18341057414673826089
21501502 16 18118399532021327842
21652331 79 18338516452003240400
23402539 116 18341326764667943775
23419403 2 17971168534499250493
23557571 272 18341901757403701413
293599 30 9871479711588163323
3250762 1 17908709427684043463
3286 77 17346598624788200080
57003041 33 18410570686827850375
68521 5 18334855004909456717
81228 2 18118705244026049473

> <PUBCHEM_SHAPE_MULTIPOLES>
263.5
8.01
2.26
0.95
6.5
2.31
-0.18
-2.5
0.75
-1.89
-0.28
-0.03
0
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.761

> <PUBCHEM_SHAPE_VOLUME>
170.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$