70169752
  -OEChem-04242421273D

 27 28  0     0  0  0  0  0  0999 V2000
   -1.1823    2.5432    0.6341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -1.3609   -0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.1778    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    0.6507   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -1.0459    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.9228   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -0.7667    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -0.2893   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -0.0857    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    0.9330    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    0.6231    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -1.6243   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.6777   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    0.9647    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.5615   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.1100   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.9120    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -1.3329    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    1.7815   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    1.1961   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -1.6745    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -0.0056    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -1.1044   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -0.0377   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522    1.3834    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -2.6532   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.9423   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70169752

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.18
10 0.18
11 -0.15
12 0.16
13 -0.15
2 -0.62
25 0.15
26 0.15
27 0.15
3 0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 2 9 10 11 12 13 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
042EB49800000001

> <PUBCHEM_MMFF94_ENERGY>
23.3958

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17827037892872814796
12932764 1 18333452044972513988
13538477 17 18408602556513162738
13581323 91 18343579625143229238
14144814 61 18333731303793410226
14993402 34 18187363220645160206
15375462 189 18335146435625199329
15442244 35 18120090589874525002
15669948 3 18342455971404127343
15775835 57 18259711085652639684
16945 1 18342736286802796065
18175812 5 16845570945718727125
18186145 218 17676203584975696478
19422 9 18333450936849956570
200 152 18261103089038060095
20279233 1 16702300152571633246
20510252 161 18130227064542864921
20559304 39 18408321069020789482
20645476 183 18187367674732221431
20871998 184 18131631184067905103
22445834 79 18115304467055681258
228727 97 18263659496443288412
23402539 116 18202274784614418653
23463225 33 18334853875116715010
23552423 10 18047752890891104837
23557571 272 17917996066343713360
23559900 14 18130505254555006132
23598291 2 18043813078793943642
2748010 2 18127395977025911289
3312278 4 18334297608137609731
474 4 17605564460107288044
53812653 8 18339369569493219481
57096353 35 18261958569166526670
63268167 104 17821446850559490124
6992083 37 17973445399646771680
7364860 26 18055913440196132544
77492 1 18259704488667009026
8030462 33 18187653517684961804
81228 2 18130520642943221977

> <PUBCHEM_SHAPE_MULTIPOLES>
264.42
5.82
1.85
0.96
1.59
0.78
0
-0.92
-0.43
-1.09
0.24
0.55
0.06
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.997

> <PUBCHEM_SHAPE_VOLUME>
151.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$