7020158
  -OEChem-11122215103D

 30 29  0     1  0  0  0  0  0999 V2000
    1.2574   -0.6102   -1.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    1.9184    0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    2.2800   -0.2766 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1140    1.4015   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -0.1583    0.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -1.4254   -0.0834 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1892   -1.2085    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -0.0911   -0.4097 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4253   -0.4285    0.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5547   -2.6004    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194   -0.9367    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976   -0.4152   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    0.9371    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    1.3372   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -1.2211   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.2858   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -0.7637    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    0.0393    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -3.3726    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -2.7062    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.8042   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.7225    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    0.0137    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -0.9242    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.2593   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.9157    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -1.4707    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -1.1972   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -2.3703   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    2.0315    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7020158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
37
24
54
23
41
57
65
20
52
30
9
12
45
29
14
11
64
36
63
38
25
34
58
13
33
60
17
31
62
50
51
22
3
56
59
61
32
44
4
40
19
48
7
6
27
5
43
39
15
46
49
8
53
28
47
35
10
55
16
26
18
21
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
12 0.57
13 0.28
14 0.91
18 0.37
2 -0.68
27 0.45
28 0.45
29 0.45
3 -0.9
30 0.4
4 -0.9
5 -0.73
6 -0.85
8 0.19
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 14 anion
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006B1E7E00000001

> <PUBCHEM_MMFF94_ENERGY>
22.1952

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.803

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18268423538924719950
12500047 106 18261949652914705006
12696612 119 18267311004624033408
12716758 59 18335698308562701259
12932764 1 18340215166954743398
13693222 15 18339078310380542066
15219456 202 18341893000197272568
15375462 6 18340200924964372846
15775835 57 18042687204224115208
16945 1 18120935272117429892
17834072 14 18194387021636281775
18380122 1 18200037394263023910
19973954 147 18411414025263164104
20201158 50 18058725793281368932
20645464 45 18272939293103894231
20871998 184 18409173216376362375
21501502 16 18413101783990523916
21524375 3 17900817150673952093
23388829 49 17335616891818568031
23402539 116 18268975519457808229
23532345 11 17967809470219248153
23557571 272 18341621472132652468
2748010 2 18409730672813151317
305870 269 17614278866766243093
6333449 129 18409162204021848821
7364860 26 17329138071386807157
81228 2 18260272983871615451
8809292 202 18339079281264495506

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
5.2
2.31
1.09
2.4
0.2
0.04
-0.2
1.05
-0.97
-0.02
-0.1
-0.11
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.959

> <PUBCHEM_SHAPE_VOLUME>
155.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$