4926
  -OEChem-04242412493D

 40 42  0     0  0  0  0  0  0999 V2000
   -1.1856    1.8567    1.4526 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.1696   -0.7072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -1.9054    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -1.3348   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -2.5366   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -2.2986    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    0.9689   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.2466   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    1.9704    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631    0.6344    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    1.1722   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -1.1763   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    3.1018    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    0.5589    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -2.9736   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -1.5668    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    2.3009   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.2438   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    3.2653   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -0.3774    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -1.5776   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.2022   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -3.4000   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152   -2.8503   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -3.2111    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -1.5206    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.5056   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -1.8707   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    3.8703    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    1.2312    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -3.1121   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -3.9309    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -2.7126   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -1.2245    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -2.4179    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -0.7404    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    2.4286   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -1.9724   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    4.1445   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093   -0.4263    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4926

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.2
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 0.27
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
27 0.15
28 0.15
29 0.15
3 -0.81
30 0.15
37 0.15
38 0.15
39 0.15
4 0.37
40 0.15
6 0.27
7 0.1
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
6 1 2 7 8 9 10 rings
6 7 9 11 13 17 19 rings
6 8 10 12 14 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000133E00000008

> <PUBCHEM_MMFF94_ENERGY>
70.9

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18337669827591079346
11578080 2 17749385914910549325
12202030 40 16807044041618493635
12553582 1 18265620879100505791
12592029 89 18191871330135819785
12644460 14 18268453329018157147
13004483 165 17686608048972102771
13083527 12 18410562981877787991
13132413 78 18268987600863149349
13140716 1 17981608482908462672
13294875 104 18055905734998293416
133893 2 18041010543465278004
14787075 74 18113907035380549354
14840074 17 17897981742594681024
14955137 171 18340779156174491610
15463212 79 17395845926880577332
15475509 35 17387439916273708899
16945 1 18263923426684375181
17980427 23 17845356770577799725
1813 80 18262513676641741794
19765921 60 18125730225452324925
20600515 1 17911521995412376805
20645476 183 17613729535980512276
21421861 104 18196679353056300721
21524375 3 18126012808325025917
22112679 90 18126021372362946829
23388829 49 18341329989829413938
23419403 2 17896575346008362780
23558518 356 17045975880982363485
23559900 14 17560255634293255725
25147074 1 18131635604343476955
2748010 2 15457377743019501705
3187 122 17902482949502598720
3759504 43 17684378634369877556
394222 165 18268157619913412785
6287921 2 18201996578487875098
7364860 26 18410857680673843655
81228 2 17545319679257399031
8809292 202 17261318514510875556
90316 7 17905322927369622426
9925002 15 17628885062587133382
9981440 41 16406747304174092368

> <PUBCHEM_SHAPE_MULTIPOLES>
405.48
5.95
4.03
1.42
4.51
0.62
-0.22
-2.07
-0.78
-4.63
-0.34
-0.54
-0.08
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.009

> <PUBCHEM_SHAPE_VOLUME>
230

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$