7021827
  -OEChem-12282219083D

 36 35  0     1  0  0  0  0  0999 V2000
   -3.1895    0.7987    1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -1.8015    0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    2.1100   -0.9012 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9731    1.8462    1.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.0946   -0.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -1.6716   -0.2193 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9304   -0.8187   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.0505    0.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3909   -1.0629   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -0.5690   -0.5765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1413    0.7807   -0.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2125   -0.8463    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -1.6995    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    0.2213   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    1.4785    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308    1.0889   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.3764   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -1.7952   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -0.4075    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -1.7621   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.5916   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    1.5967   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.8112   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320   -2.0379    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -1.0017    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -2.5747    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.8213   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -0.0459   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    0.8317    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -2.5893   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.5869   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -1.6880    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    0.4192   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    2.1017   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    1.0250   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.7829    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7021827

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.56
11 0.28
12 0.57
15 0.91
2 -0.57
23 0.37
3 -0.9
30 0.45
31 0.45
32 0.45
36 0.4
4 -0.9
5 -0.73
6 -0.85
8 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 15 anion
3 9 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006B250300000001

> <PUBCHEM_MMFF94_ENERGY>
27.7957

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409730617231835834
10608611 8 18340202011369630533
12162725 195 17989489619453506181
124424 183 18411419475244132567
12500047 106 18334010622549124598
12932764 1 12901550169477510599
13134695 92 18059847338429288796
13922767 16 18343015566935206340
14004511 7 18273217469571887499
14144814 61 18412827975509454506
14648413 74 18116157851398505180
14965852 173 18411699906818259351
15375462 189 18187083906358889402
15442244 35 18410857616391739392
15775835 57 18186802444150886359
17041 49 18341333297075616248
17802600 8 18342452604556137365
17834072 14 17561357366392587472
18186145 218 18335975424500878533
18511873 20 18412263896063829003
192875 21 17846492596032880705
200 152 17632289090999939391
20233049 118 18115026299240640324
20281475 54 18334855000588089710
20671657 1 18264776634727734212
212847 35 18261672567368177661
21501502 16 18339929319479513183
2255824 54 18334579087672888870
23402539 116 18336539439537877510
23557571 272 14692573187197797409
23559900 14 18341051831374908838
3323516 105 12757432692236781896
57426455 114 18409725145010964627
58051976 100 18201716280184452399
7364860 26 18129097995293029392
74978 22 18334576879716911171
81228 2 17910130027140880312
93112 12 18343301487472132879
9971528 1 17845652547684576454

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
8.21
1.98
1.04
3.25
0.25
-0.2
-0.13
0.63
-0.53
-0.26
-0.17
0.15
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.031

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$