132317770
  -OEChem-08082410243D

 39 40  0     1  0  0  0  0  0999 V2000
    0.7681   -2.3119   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    1.5400    0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.8605    0.4286 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.5212   -0.2130   -0.9001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.8725   -0.4232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3150   -0.9657   -0.1821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3739   -3.2083    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -3.2031    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.1034   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.5533   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -1.9023    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.9444    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    1.4659   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    2.2483    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    2.7698   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    3.1610    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    0.6289   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479    0.3096    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    1.0196    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -1.1417   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -0.6653    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -3.5564   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -3.9144    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -2.9195    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333   -4.2031    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -0.4375   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521    0.9534   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -0.9546    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -2.6470    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -2.1664   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    0.2637    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    1.1735   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -0.9477   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    2.5547    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    3.4801   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449    4.1764    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.5067   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084    0.7803    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    1.8424    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317770

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.14
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.62
18 -0.14
19 -0.3
2 -0.57
3 -0.81
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
5 0.41
6 0.28
7 0.27
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3024A00000001

> <PUBCHEM_MMFF94_ENERGY>
45.2444

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17905361470422337749
12107183 9 18118954807812086514
12633257 1 18128272253185753488
12788726 201 18191321569868572324
13140716 1 17976830005374239106
14142880 1 18411980248034529669
14178342 30 18334868177188700532
14251751 93 18408599258479394320
14614273 12 18408040697866595719
15042514 8 18192434292843046906
18219364 16 18339651022700077960
19765921 60 18057881334076206497
20510252 161 18411981403032286650
20600515 1 18052553345720442335
20671657 1 17906737994671575375
21524375 3 18342176605245634199
21639500 275 17615967708400621461
21650355 55 18120935276476096890
21731228 192 18335708178455459322
22182937 141 18272094868031558600
23402539 116 18269549614672462719
23419403 2 17700114793684537937
23558518 356 18334584507563459279
23845131 108 18193568761878934977
27216 239 17988923400829765880
2748010 2 17682415654153397405
283562 15 18410849997273139859
305870 269 18192431874838866236
350125 39 18265344910467099379
474 4 17980470166377605433
495365 180 17539970577011856421
6992083 37 17967252018330504612
7364860 26 17688876332685354663
81228 2 18265354956406011391
84936 182 17909540658242799720
90316 7 18120941860565853794
9981440 41 18337380544141616443

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
7.25
4.03
1.12
12.6
1.55
0.03
-4.37
-1.77
-3.9
-0.51
-0.27
-0.52
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.371

> <PUBCHEM_SHAPE_VOLUME>
210.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
