16071693
  -OEChem-11122215033D

 32 32  0     1  0  0  0  0  0999 V2000
   -1.5148   -2.1420    0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -1.5134   -1.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764    0.8048   -0.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.9458   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599    0.3433    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    0.1272   -0.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4105    0.1350    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.2527   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -1.2367   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.5125   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.2066   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -0.4869    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    0.9128   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.7807    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -0.0809    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    1.0716   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    1.9572    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -0.6262   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    0.0245    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828   -0.2036    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783   -0.6239    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    1.0660    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323    2.2419    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124    1.3868   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838    0.8196    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    1.4872   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    1.9848   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -1.0658    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054    1.4576   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -1.5548    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -3.0322   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -0.3099    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16071693

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.5
32 0.15
6 0.43
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
3 5 7 8 hydrophobe
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00F53C0D00000002

> <PUBCHEM_MMFF94_ENERGY>
39.7208

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18273497858080199293
11543360 7 13254789131856165125
12119455 92 18411132503236849277
12251169 10 18333729117744785780
124424 183 15698005145751331350
12500047 106 17418369233870645478
12932764 1 18335411405111526740
13538477 17 18409165553890611356
13675066 3 18186236234322679128
14943859 89 18413389847431145064
15309172 13 18343589529548667537
15342168 16 16444488955735710028
15375462 189 18114174246722962272
15375462 478 17967535649085599917
15775835 57 18411136948005715632
15852999 172 16845578633889477254
17844478 74 15864063265443711382
1813 80 13262688019174229423
18186145 218 16056883502925905945
19422 9 18261955266542468822
20645477 56 18201715176362000008
20645477 70 17968369057229380203
21524375 3 18201718423309419807
22485316 2 15791729693786927073
23402539 116 17346587565390155501
23559900 14 17203896271301216116
26918003 58 17312820467957887216
276578 36 17989212507921020598
366044 4 17989484113279020231
4028521 119 15769778996869694705
42 15 17530966860484630880
69090 78 18271800224705795055
74978 22 17774716588477042288
81539 233 18269272374775832639
8272917 22 18115869594694684675

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
8.34
1.51
1.25
0.81
0.39
-0.05
-2.41
2.42
0.24
-0.31
0.47
0.43
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.773

> <PUBCHEM_SHAPE_VOLUME>
170.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$