56698144
  -OEChem-05042418263D

 35 36  0     0  0  0  0  0  0999 V2000
    0.0095   -1.9568   -0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    0.5118   -1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    2.8167   -0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.3009    0.5103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.7501    0.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    0.2532    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.4497   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -1.1686    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -0.6561   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    0.4285   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -0.6898   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.5776    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    1.7712   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.2063    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.8125   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9842   -1.2257    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669    0.6653    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -1.7296    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -0.4923    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2383    0.8434   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    0.7373    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -1.6322   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722   -1.7775    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    2.6326    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -0.7461    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    0.2647    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    1.0264    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -2.7962   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763   -0.8062    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.6622   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3159   -2.2622   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    1.6273    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -2.6337    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -0.4305    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.8911   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 12 17  2  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56698144

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.62
11 0.05
12 0.12
13 0.62
14 0.3
15 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
24 0.37
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.66
5 -0.55
6 0.3
7 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 5 7 9 11 12 13 rings
6 9 12 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0361252000000003

> <PUBCHEM_MMFF94_ENERGY>
50.3962

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749116573385163258
106641 1 18270673277328092602
11796584 16 16805323305699718699
11806522 49 18410294722378407531
12011746 2 18335708259954628646
12032990 46 18336827502951988102
12236239 1 17704072910805629741
12251169 10 18272652363275994654
12596602 18 17489591181390571315
12892183 10 17417813889950832010
13140716 1 18196081369244432760
13544653 18 18187373107712408633
13675066 3 17704069560293334480
13862211 1 18410008827738320698
14252887 29 18202008698563616582
14787075 74 18114185271787966306
14790565 3 17181944778528474964
15196674 1 18411138004557016912
15309172 13 18272647905495651846
15375462 189 17988916769516097656
15375462 478 17918279735943061193
16752209 62 15068608397459557173
16945 1 18412256230117054372
17862501 102 18202284719037232931
200 152 18343299275906821155
20028762 73 18059291071556556103
20261772 1 18202280320637560382
20645477 70 18260265286773353728
21267235 1 18412549786800059798
23184049 59 18343864407397582796
2334 1 17907287003767782820
23402539 116 18408601431738120449
23557571 272 17022895757325435508
23559900 14 16226339200053952084
2748010 2 18052528882013933956
3286 77 18335985345912456925
4047638 21 12031791365875282758
465052 167 18410580603759825543
5104073 3 18197768921939937456
76465 3 18187077313141088850

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
9.79
2.04
1.01
7.13
0.49
-0.12
-5.02
-1.48
-0.77
0.16
0.68
0.1
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
769.962

> <PUBCHEM_SHAPE_VOLUME>
203.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$