132326964
  -OEChem-06192423313D

 35 36  0     1  0  0  0  0  0999 V2000
   -4.1505   -0.0455    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -0.7258    0.0075 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9870    0.1672    0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -0.9130    0.8491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5351   -2.2441    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -0.6081    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -2.3007   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -1.9911   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    0.0044   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -0.6576   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.3943    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248    0.5063    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217    0.0703   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    2.1223    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    1.4603   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    1.6459   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244    2.1151   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -0.9889    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -2.4109   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -3.0634    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    0.3909    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.3182    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -1.5805   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -3.2929   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -2.8059   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -1.9427   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    0.6559   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.7396   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    1.9299    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735   -0.4450   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    3.2048    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159    2.0271   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    2.0935   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    2.9470   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    1.6967   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  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
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326964

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 0.62
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 -0.3
2 -0.84
27 0.37
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.3
6 0.37
8 0.37
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 cation
1 3 donor
6 2 4 5 6 7 8 rings
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
07E3263400000001

> <PUBCHEM_MMFF94_ENERGY>
46.8748

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 17183357646659213309
11045515 52 17549809432206360471
11543360 7 13470687066127646546
12077114 3 18335987544513602258
122479 349 18260831518039493736
12403259 415 18337402577492707793
12500047 106 18200308952587321082
12596602 18 14201697337458345725
12730499 353 18338241453847196483
12769317 202 18194385703039487517
13583140 156 18114755892173411210
14123255 352 18334574629301897165
14123255 52 18409444778299177709
14251764 30 11819276594707808440
15099037 51 18341052930638395870
17834072 32 18410291389531479509
18186145 218 18202573864387573802
193927 3 8213874699242049080
20281475 54 9799688229455159011
20645477 56 18270406125613594104
20645477 70 17774737389362639166
21524375 3 18411139147271804667
231179 274 18261956254047109417
23227448 37 18338797922278230421
23402539 116 18343293760593930213
23402655 69 18272650121340164789
23559900 14 17632581591616563280
25 1 18201441350400043427
2838139 119 18261944168294521157
3060560 45 18200308801794214630
34934 24 18408316701429472184
351380 180 18335698317089507653
3524813 1 18260540091814170701
4028521 119 18409730655591369825
474 4 18268710520160351881
633830 44 17749670800776756346
6430166 295 18409164420246157056
69090 78 18412825823688556787
7832392 63 18336823195216062044

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
9.3
2.6
0.95
1.91
0.26
0.04
-7.42
-0.84
0.89
-0.68
0.49
0.22
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.214

> <PUBCHEM_SHAPE_VOLUME>
189.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
