439176
  -OEChem-06042102403D

 35 37  0     1  0  0  0  0  0999 V2000
    4.0117   -2.0750   -0.7450 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    0.0313   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    2.5703    1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    2.8565   -0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.0987   -0.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.9584    0.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    1.4441   -0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    0.3354   -0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -1.9830    0.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.4047    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7231    1.6846    0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7183    0.7806   -0.4010 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0452    0.4729   -0.4375 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6472   -0.6807    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    0.2412   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -1.4307    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -0.9246    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -0.8492    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -3.2142    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    1.3928   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.6973    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    1.8424    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    1.5354   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    0.7523   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -1.0326    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.3598    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    3.2111    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    2.9851   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -1.9637    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -3.4414    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -2.7830    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -4.1467   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    2.3247   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -1.9029    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554   -2.8682    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439176

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
46
49
10
55
15
34
54
18
1
25
33
45
8
7
5
50
22
12
30
41
35
38
6
44
32
39
19
23
48
3
16
31
52
21
40
2
53
29
11
43
51
47
20
36
24
17
26
14
37
27
13
9
28
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.46
10 0.28
11 0.28
12 0.54
13 0.28
14 0.23
15 0.11
16 0.04
17 0.23
18 0.41
19 0.23
2 -0.56
20 0.47
27 0.4
28 0.4
29 0.15
3 -0.68
33 0.15
34 0.4
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 16 cation
3 5 7 15 cation
3 7 8 20 cation
5 2 10 11 12 13 rings
5 5 6 15 16 17 rings
6 7 8 15 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006B38800000004

> <PUBCHEM_MMFF94_ENERGY>
48.2234

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.663

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271518706927520279
10608611 8 18339640165265229645
1100329 8 16682882459376300066
11265709 11 18268432339660947018
11405975 8 18413111641262260777
11578080 2 14260518916036652434
12403259 226 18410570699907833597
12403260 363 18343015584600281407
12507560 14 18130505258333294774
13134695 92 17846484920873724496
13140716 1 18271248213913147329
13533116 47 18339079393018580499
13675066 3 18271798012845142770
14866123 147 17405714675231460778
15196674 1 18409729551641947095
15219456 202 18342457101128316485
15442244 35 18411702050001671664
15536298 74 18410290319889398498
17349148 13 17203611479755223502
17492 89 18337109067933984747
17804303 29 18335706009344195535
1813 80 17167859734582230486
18186145 218 18341901791990319037
19049666 15 18411418453052491712
19591789 44 18409166619248807323
20510252 161 18339082709017994377
20645477 70 18412546547999034366
20832881 197 18263927644268452546
21065198 57 18410293627145916325
21250096 35 18341891827903718486
21279426 13 18121496856213190190
221490 88 18336552693580144842
23419403 2 17485050074510468248
23559900 14 18411979157191684708
296302 2 8574714607041145719
3004659 81 17969790683838249710
3286 77 18411699893811824047
335352 9 18266177232337322421
3421961 26 18411978040832659682
350125 39 18263366898044515565
474 4 16011567324492958300
5104073 3 18341618126759447859
633830 44 15864362328200859501
6443956 14 18338520721000253182
69090 78 18128816520400714927
7364860 26 18340206396989980764
9709674 26 18335704991442552298

> <PUBCHEM_SHAPE_MULTIPOLES>
372.93
9.13
3.06
0.86
1.17
0.02
0.03
5.61
-0.22
-2.74
0.53
-0.37
-0.15
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.201

> <PUBCHEM_SHAPE_VOLUME>
213.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
