197060
  -OEChem-06192615443D

 49 53  0     1  0  0  0  0  0999 V2000
    5.7375    0.6852    0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    1.3254    0.1887 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.8884   -1.8418   -0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -0.0754    0.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4524   -1.0015   -0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1908    0.1146   -1.7428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7330   -0.5616    0.6240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9682   -0.8241   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -0.4614   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    1.4780   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -0.7862   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    2.0752    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    0.1949    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709    0.3792   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    1.7666   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.0031   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226   -0.3798    1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -1.3951    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623    0.7061    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -2.1146    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.0014    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.3885    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    2.1066    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -0.1508    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -2.0407   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    0.2303   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -1.6207    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -0.4215   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -1.8010   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    0.1835   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -1.4544   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    1.9199   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    2.1677   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    1.9626    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    3.1416    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787    1.2607    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863    0.1244    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    2.4831   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    1.9600   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.8139   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5660   -0.2224    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0059   -1.4540    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6027    0.1039    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    1.7852   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -3.1979    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027   -1.9235    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048    2.5365    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    2.4310   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916    2.4858    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  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
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197060

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.27
11 -0.33
12 0.27
14 -0.18
15 0.18
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 0.08
22 -0.15
23 0.28
3 0.03
4 0.27
40 0.27
44 0.15
45 0.15
46 0.15
5 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 17 hydrophobe
1 2 cation
1 3 cation
1 3 donor
5 3 11 14 16 18 rings
6 16 18 19 20 21 22 rings
7 2 4 5 11 12 14 15 rings
8 2 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000301C400000001

> <PUBCHEM_MMFF94_ENERGY>
65.8018

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.947

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749668601732739768
11315181 36 11674886593344144070
12236239 1 17918275355081680879
12403259 415 18259704471698136622
12403814 3 18272930488747718723
12507560 40 18261394407916107479
12596602 18 18201730543786673395
12616971 3 18201995500361276406
12633257 1 16845567595802466155
12788726 201 16845023311856145712
128620 24 18408881824187932838
13140716 1 18122349235438675857
13224815 77 18410851028122845550
13544653 18 18334013878392453621
13583140 156 16733245937647891064
13675066 3 18113335301997026478
13760787 5 18343578525758260622
14341114 176 18334582325856768370
146900 427 18272369806553185832
14787075 74 18410009974589105794
14840074 17 18272653471356581756
15081414 286 18411140247311050660
15163728 17 14762688975313919153
15188451 53 15068619430729569299
15196674 1 18338511946175903756
15209294 21 17274827917844646507
17349148 13 18261105262592114178
17492 89 18192429675964064090
1813 80 18335998488095723269
18785283 64 17678470872309946588
19489759 90 15719104751912518820
200 152 18341883087639574495
21033648 29 18188192265197451084
21267235 1 18338805520524159394
21637258 2 15792021138179239155
23402539 116 18201710743528125623
23557571 272 16805323288472291813
23559900 14 16878781574725749898
23622692 88 16559032692915240569
25147074 1 17916023654389866965
3286 77 14057002758367638190
34797466 226 15123225619583121976
3545911 37 18334296479109622526
4340502 62 17168142360494249066
474 4 18113335354106391748
5104073 3 18262232201812614344
542803 24 17418374696794700106
9709674 26 18339923693452748174

> <PUBCHEM_SHAPE_MULTIPOLES>
457.5
12.03
1.97
1.28
5.2
0.35
-0.16
0.87
3.92
1.89
0.01
-2.31
-0.03
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.063

> <PUBCHEM_SHAPE_VOLUME>
245.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
