3034012
  -OEChem-04262403353D

 22 23  0     0  0  0  0  0  0999 V2000
    0.7460   -0.1711   -2.1132 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.5845    0.1989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    0.4394    0.4952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    0.1623    0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -0.0127   -0.8458 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    0.2324    0.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    0.1219   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.0750   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -1.0219    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    1.3634   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418    0.1964    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -0.9239    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    1.4613   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591    0.3176    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    0.3074    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    0.0370   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    2.2664   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.3503    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.8144    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    2.4352   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    0.4608    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -0.0720   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034012

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.14
10 -0.15
11 -0.18
12 -0.15
13 -0.15
14 0.18
15 0.04
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 0.6
5 -0.71
6 -0.57
7 0.03
8 0.11
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 4 6 15 cation
3 5 6 16 cation
5 4 5 6 15 16 rings
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002E4B9C00000001

> <PUBCHEM_MMFF94_ENERGY>
41.5442

> <PUBCHEM_FEATURE_SELFOVERLAP>
23.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343303677995065973
12119455 92 17203607086024590439
12236239 1 17385727997447803613
12251169 10 18334011704928167588
12500047 106 18412541024671091502
13214271 11 17632574968323552421
13533116 47 18059296444280515558
13551218 46 17968367940738610154
13581323 91 18260550021756751749
15042514 8 18263087768204825507
15219456 202 17917436380116771383
15375358 24 17989208152839915846
15375462 189 17312813884068220128
15375462 478 16877948217793983949
17804303 29 18410294756695967465
1813 80 16298672677163973110
18186145 218 15554446314685467740
19862831 5 13110959816576495821
200 152 15068337917198359781
20279233 1 17917997187224409606
20510252 161 18270400482211729225
20645477 56 18412543223382954864
20645477 70 16702311105307742878
22224240 67 18412831283652222267
22854114 59 17346599681307943277
22926399 37 14836404744038834419
2297311 6 18339372893787422188
23175994 123 17346604083665486872
23402539 116 18342731932233485333
23419403 2 13540184013644150967
23557571 272 18270412589587419149
23559900 14 18342188739077151254
351380 180 17917989481831599521
366044 4 18410575080975046059
43471831 8 18260828138328110635
474 4 14979956995162169744
5104073 3 18262804097950934649
69090 78 17917708011429535127
77492 1 17458070386356013742

> <PUBCHEM_SHAPE_MULTIPOLES>
319.94
10
1.49
1.19
2.64
0.94
0.46
-2.15
-2.73
-1.4
-0.07
1.01
-0.02
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.557

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$