23009
  -OEChem-05132419233D

 30 31  0     0  0  0  0  0  0999 V2000
    4.5956   -0.5725   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -2.4384   -0.5898 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9976   -1.9505    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176    0.6280    0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    0.7275    0.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    1.7313   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -1.5959   -0.1819 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6297    0.7634   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -0.7156    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    0.9036   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    0.5746    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.8364    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    0.7438   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -0.2537   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    1.8999    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386    0.3909   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.0497   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    1.7660   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467   -1.4800   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.9290    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    1.9262   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    0.2130   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    1.3791    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -0.3361    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -0.1527    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -1.8550    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    0.8891   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    1.4816    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    2.8401    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660   -0.0358   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
23009

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.27
11 0.26
12 0.28
13 0.28
14 -0.07
15 0.04
16 0.08
2 -0.52
29 0.15
3 -0.52
30 0.15
4 -0.81
5 0.05
6 -0.57
7 0.96
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
3 5 6 15 cation
5 5 6 14 15 16 rings
6 1 4 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000059E100000001

> <PUBCHEM_MMFF94_ENERGY>
29.0632

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334006181621486650
10616163 171 18411983580749998078
12346177 29 18201710760839857135
12500047 106 18342170025371729600
13167823 11 18334014995173673242
13760787 19 18408326583864363996
14115302 16 18412546492053670120
14144814 61 18408325462587996272
15279307 12 18334858285910997730
15375358 24 17561360660701217764
15669948 3 18412261757106851119
15775835 57 18259989253536031308
16752209 62 18341882030835474471
17870717 6 18059029318788943788
18186145 218 15864070983742691256
19422 9 18261110798662611918
20279233 1 16702020868265555404
20281475 54 18334568032490378898
20645476 183 18259984873001880763
20645477 70 15792006737032407608
21486144 27 15647346272350642444
22485316 2 18409165511326190156
23402539 116 18272362045631885581
23402655 69 18187087235127296700
23559900 14 18130787837601851624
23598291 2 18186518808826634078
3082319 5 18187646937684340016
4214541 1 18410856551340252228
474 4 17313958557546489956
559249 180 18335978654153190010
573450 72 18409158905381412240
58051976 100 18261114083937943196
633830 44 16950288390710227720
69090 78 18334856078387315729
74978 22 18411136965270279640
93112 12 18410013260170833524
9709674 26 18202006499334704446

> <PUBCHEM_SHAPE_MULTIPOLES>
291.74
8.67
1.94
0.88
4.95
0.77
-0.01
-0.38
0.77
-1.92
0.15
0.48
-0.03
-1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.818

> <PUBCHEM_SHAPE_VOLUME>
167.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$