65061859
  -OEChem-05062402403D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.7176   -1.5890   -1.1635 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    2.2171   -0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    2.0541    0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -0.5977    0.4011 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9991   -0.0683    0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.3217   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -1.5885   -0.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0316   -1.2541    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.3288   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    0.6369   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -1.0071   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.8190    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    1.6116   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.2357    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -0.5003   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.2333    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -0.3093   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    1.1914    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    0.6451   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456    1.3868    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.9816   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -1.8060    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -1.9747    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -1.3350   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.2530   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.3709   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457   -0.1616   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    1.1771   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.4024   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -3.5070    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -3.4134    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079   -2.5661    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    0.3315    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.4283    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -0.7953    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    3.0298   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -0.8847   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017    1.7764    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0251    0.8087   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    2.1247    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65061859

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
16
14
7
8
4
13
11
9
15
10
3
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
11 0.2
13 0.66
15 0.04
16 0.23
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
3 -0.57
36 0.5
37 0.15
38 0.15
39 0.15
4 -0.81
40 0.15
5 -0.57
6 0.33
7 0.45
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 13 anion
3 6 9 10 hydrophobe
5 1 5 11 15 16 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03E0C3E300000001

> <PUBCHEM_MMFF94_ENERGY>
77.0264

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17968106282872293291
10382601 240 17749105630183052100
10498660 4 17632577102906558881
10646746 165 17846492634307368890
11552529 35 16806475632793339841
11640471 11 18412263969046624727
12173636 292 17703226214091220301
12236239 1 18341887472432256011
12363563 72 11887686047592010460
12633257 1 17385438813105231930
128620 24 17203607090825933689
13134695 92 17677317334789128938
13140716 1 18113617919356235170
13224815 77 18335989739616339555
13464514 151 18268159815327529084
13583140 156 18187365437370401123
14178342 30 17751640094368172362
14739800 52 17915723461924939208
14787075 74 17835520801548889583
15342168 16 17968382371759795549
15775835 57 18411142458517367213
16945 1 18335140838993032174
17980427 23 17773004619187625800
1813 80 17974008354233361454
18186145 218 18409452492113163077
192875 21 18273492364384725624
19862831 5 17988933253521315455
20559304 39 18265052444526335258
20645476 183 18273211980973448911
20715895 44 17764583223655980865
20739085 24 17894915113889790324
21503847 285 18411991230086284612
21524375 3 18412543227688653503
21864079 5 18340218413997712953
2255824 54 18337393712570069259
22854114 111 18335421253223278753
23184049 59 18040710364190894746
23402539 116 17346301687966120543
23557571 272 16702012106400584643
23559900 14 17346322565965729174
2838139 119 16270208649204026904
4340502 62 18041000631688548667
4409770 3 15817076370465512575
474 4 18334855030409910475
5104073 3 18041001756473757561
5895379 119 17489319524952023704
633830 44 18412272735138186143
7364860 26 18269274577756750414
84936 182 18342173401295204320
9971528 1 18271523092421269762
9981440 41 17766264754595768456

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
8.72
2.18
1.41
5.86
0.22
-0.2
-3.39
0.48
-1.29
0.33
-0.59
0
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.162

> <PUBCHEM_SHAPE_VOLUME>
226.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$