107992
  -OEChem-04242406003D

 24 25  0     0  0  0  0  0  0999 V2000
    3.6001    1.9623   -0.1715 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -0.0696    0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    0.3564   -0.1874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    0.8365   -0.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -1.7654    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    1.2958   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -1.1318   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    1.3553    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -0.9852    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.2376    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -1.5193    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    0.5903   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.6876    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    1.6208   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.0008    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -2.1388   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -1.0808   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    1.2047    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    2.3523    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.7177   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712   -1.2067    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    0.4198    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -2.4193    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.8957    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107992

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.41
11 0.16
12 0.49
13 0.16
2 -0.84
22 0.36
23 0.15
24 0.15
3 -0.9
4 -0.62
5 -0.62
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 3 cation
1 3 donor
1 4 acceptor
1 5 acceptor
6 2 3 6 7 8 9 rings
6 4 5 10 11 12 13 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>
0001A5D800000001

> <PUBCHEM_MMFF94_ENERGY>
34.9492

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336261258505832909
10980938 120 18410856555645652112
11471102 20 18409442574843778956
12162725 195 18412261709793613107
12346645 44 18339080492397917092
12932764 1 17531805744980641555
13380535 21 18412272730658647547
13380535 76 18335138756297689282
14144814 61 18411699855188727627
14325111 11 18410856563950711049
14415576 193 18410295817668908204
14445660 50 18342748407575168857
14897335 6 18411133653866000324
15442244 35 18123470484080494674
15536298 74 18342458140821359156
15669948 3 17988354970540162863
15775835 57 18342179994017197340
16945 1 18267011782710229568
170605 34 18333731338311358808
18186145 218 18335985289734828316
19422 9 18343022177069359319
20645477 70 18411696552406804735
21267235 1 18411709763636432143
21501502 16 18412261718431072427
21524375 3 18263923405552254600
2255824 54 18260269612354358858
22854114 111 18408324384656589472
23402539 116 18270674411199698748
23402655 69 18340482288161255149
23463225 33 18338796719365744310
23552423 10 18335980887261734307
25610 137 18337676424723467403
2748010 2 18410011009470463246
3248919 1 18341037541348548455
3312278 4 18339363079903019827
449060 62 18412266159422098608
474 4 17968944213754319268
4990 188 18059027150305316844
5104073 3 18409730655712274241
57096353 35 18341327911228747581
7364860 26 18342458110814733814

> <PUBCHEM_SHAPE_MULTIPOLES>
249.48
6.6
1.92
0.64
0.76
0.11
0
1.71
0.07
-0.84
-0.04
0.06
0.01
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.98

> <PUBCHEM_SHAPE_VOLUME>
144.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$