160913
  -OEChem-05072412333D

 33 33  0     1  0  0  0  0  0999 V2000
    4.0271   -1.1161   -0.1484 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    0.1315   -0.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    3.0782    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    2.9026   -0.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -0.2726   -0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -0.3032   -0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -2.1344    0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846   -0.0419    0.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661   -1.7578   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -0.5367    0.0956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -2.7074    0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045    1.7996    0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7867    1.0848   -0.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4333    1.8397    0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4361    0.5038   -0.6624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9586    0.3647    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -0.8609   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -1.9739    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    1.2048    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    1.7747   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    1.9753    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    0.5781   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.3993    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    1.0746    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -1.0374    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    3.5071    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501    3.7331   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -1.5327    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -2.6580    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615   -3.0878   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215   -2.0743    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.8075    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858   -0.2856    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160913

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.73
11 -0.99
12 0.28
13 0.28
14 0.28
15 0.58
16 0.28
17 0.57
18 0.33
2 -0.56
25 0.37
26 0.4
27 0.4
3 -0.68
30 0.36
31 0.36
32 0.5
33 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 11 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0002749100000006

> <PUBCHEM_MMFF94_ENERGY>
2.1326

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.097

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16950569899666843022
12032990 46 18337392737901935343
12553582 1 18201437021141730662
12760667 363 18340484456988117455
12824470 246 18114175294441820242
13103583 49 18129682875555342323
13533116 47 18053390078986990539
13544653 18 18342174475010426996
13740256 8 18337675333627947763
13955234 65 17761222407298302369
14251731 5 18336267950407823371
14252887 29 18270679895403158080
18186145 218 12829208901291930175
193927 3 18335432282551972058
20281475 54 18337398226812286161
20374829 77 18260260871868895763
20388580 30 17895760724003815247
20645477 70 18195511822163242039
20671657 53 17749110006216533548
20871998 22 18338795740414160593
21054139 6 18041003908780581346
23403322 49 18334857225407561655
23557571 272 18128262185935353356
23559900 14 18337662036704734824
314173 85 18273500060955290898
3421961 26 18195809785197395243
5104073 3 18201152140820145162
57003041 14 18411418414635630373
633830 44 12396841265443647423
9709674 26 17770497526412371470

> <PUBCHEM_SHAPE_MULTIPOLES>
317.36
9.49
3.06
1.03
2.83
1.01
0
-10.11
-0.06
-1.56
0.59
0.3
0.04
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.267

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$