59298130
  -OEChem-04262411423D

 25 25  0     1  0  0  0  0  0999 V2000
   -4.5084    0.7178   -0.0847 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    0.0967   -0.4333 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.3161   -0.7285   -0.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1309   -0.3682   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.4942   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -1.6172    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -1.1876   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    0.7876    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -0.8511   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    1.1243    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    0.3049   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    1.2271   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.3152   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.2498   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    0.9602    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -1.0830    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.9513    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340   -2.5126    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -2.0925   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    1.4390    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -1.4995   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    2.0256    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    0.9231   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    1.6602    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    2.0322   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59298130

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
10
7
3
9
11
6
12
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.15
11 0.18
12 -0.05
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
3 0.14
4 -0.14
5 -0.05
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 2 donor
1 6 hydrophobe
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0388D15200000001

> <PUBCHEM_MMFF94_ENERGY>
28.3347

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17603587413366419629
12119455 92 16226040115315812266
12346645 44 18335138696051985482
12932764 1 18340754988377173185
13214271 11 17821732766553386373
13760787 19 18335135393491465531
13760787 5 18340198588771039815
14911166 2 17846775213576205021
14993402 34 18130784555940875845
15310529 11 18040990692532422787
15342168 16 17459483306485692148
15669948 3 18130776876270513839
15775835 57 18409167705616583132
16945 1 17631999872107561915
170605 34 18335424547669085490
18186145 218 18187364350785756222
19026448 4 17095804300912819463
20279233 1 15068623760188368331
204376 136 17531252802759910482
20645464 45 15068340111842096103
20645476 183 18410570712798159911
20645477 70 18115863006336561507
20871999 31 17845646079353293255
21119208 17 18202568384299597508
21293036 1 18060701684527925221
21499 59 18113619023399836414
23402539 116 18060413634082891884
23559900 14 17775566464427489544
2748010 2 17700389641394575753
3312278 4 18411701019272817763
369184 2 17749668489694090931
449060 50 17821732728004104319
474 4 18113906004503846500
53812653 8 18201157650825374297
7364860 26 18269272370565540322

> <PUBCHEM_SHAPE_MULTIPOLES>
243.84
7.46
1.43
0.91
2.28
0.22
-0.12
-3.31
1.26
0.39
-0.17
0.1
0.19
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.733

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$