5759184
  -OEChem-04192406173D

 35 36  0     0  0  0  0  0  0999 V2000
    2.4126    0.4839   -1.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -1.2829   -0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -1.7807    0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -3.3539    0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    0.6229    0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    1.0764    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    0.5577   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    2.5543    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.3059    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.9899    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    0.0866   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282    1.0414   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    0.8969   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -2.1875   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    0.5982   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.0616    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -3.0572    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717    0.4719   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.9146    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    2.9959    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    3.1470   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    2.6633   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   -0.7423    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    0.3135   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    0.7388    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -0.0382    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    1.3610    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.6072    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    2.0621   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -2.0099   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.4644   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    1.2959    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -3.7944    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    0.2379   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    1.0312    2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  2  0  0  0  0
  4 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5759184

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
11 -0.02
12 -0.18
13 0.03
14 0.04
15 -0.15
16 -0.15
17 0.37
18 0.16
19 0.16
2 0.6
29 0.15
3 -0.71
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.62
6 0.06
7 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 5 acceptor
3 2 4 14 cation
3 3 4 17 cation
4 6 8 9 10 hydrophobe
5 2 3 4 14 17 rings
6 5 13 15 16 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0057E0D000000001

> <PUBCHEM_MMFF94_ENERGY>
63.5245

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.314

> <PUBCHEM_SHAPE_FINGERPRINT>
12532896 13 18340207508885532590
12633257 1 18338499937896127152
12716301 132 18125149687570799810
12788726 201 17692235748809698974
13140716 1 18336547209170489674
13583140 156 16443609303077666221
14178342 30 18335435551644343041
14787075 74 17843399833290939345
15295992 7 17845927563093946928
15309172 13 18335139808295787701
15852999 172 18040435477815244731
16752209 62 18118958341700336550
16945 1 18336834108369232748
1813 80 17410503082366621846
18186145 218 18271811206795116500
204376 136 18336827584234886109
20510252 161 17979915230769906922
20645477 70 18197204851042249751
21033648 29 18190156006251046316
21524375 3 18273491286500635604
21618674 53 17561095700279942337
21731228 192 18335699476899378946
2255824 54 18269559342577884286
22854114 111 18341615858758316913
23419403 2 16165042397658193466
23557571 272 17910122639755284020
23559900 14 16878507791660621099
2748010 2 18263102001093363615
276578 36 18411984641553581392
427121 178 18342745117144780603
4340502 62 18410862058105205451
458136 41 18410303483884844547
465052 167 17241060889295502057
474 4 18272088322464586481
495365 180 18120916331850056189
58807428 26 18335690646626200538
6333272 397 18339924912838201905
633830 44 18202012018441733973
7364860 26 18198059175191964662
81228 2 17903923601297219878
84936 182 18199181802565901505
9981440 41 16193635485043108656

> <PUBCHEM_SHAPE_MULTIPOLES>
365.22
6.98
2.86
1.3
2.6
3.25
-0.03
-4.41
0.6
-1.29
0.47
0.09
-0.44
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.446

> <PUBCHEM_SHAPE_VOLUME>
204.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$