3752
  -OEChem-05072421393D

 23 24  0     0  0  0  0  0  0999 V2000
   -0.4978    2.8295   -0.0045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -2.3418    0.0041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.1165   -1.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -0.1116    1.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -0.3436    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -0.3459   -2.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -0.3361    2.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298    0.1122   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.0488   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.3720   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.0364    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -0.9253    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    1.4829   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    0.3342   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -0.2647   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.2600    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -2.0212    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    2.4567   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931    0.4359   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -0.4584   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -0.2917   -3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -0.4474    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226   -0.2771    3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3752

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.18
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 0.72
16 0.72
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.62
4 -0.62
5 -0.62
6 -0.9
7 -0.9
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 6 donor
1 7 donor
4 3 5 6 15 cation
4 4 5 7 16 cation
6 3 4 5 9 15 16 rings
6 8 10 11 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00000EA800000001

> <PUBCHEM_MMFF94_ENERGY>
50.0472

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18338251430486708101
12236239 1 17676489419148793327
12553582 1 18336553832253244307
12932764 1 17894634746814194669
13083527 12 17622414540084519619
13296908 3 17988927773069400671
13538477 17 18187080607459839921
15219456 202 17418370285641617658
15375462 189 17967258611015593977
15669948 3 18260834774004473357
16945 1 18338516335748700101
17844478 74 17561084695967107393
18175812 5 17632294566634985109
18186145 218 17703230590135315697
19049666 15 17487340343643999154
19422 9 17603586318060270499
200 152 16877655764543234763
20279233 1 17775560923107326975
204376 136 15912174677772024234
20600515 1 18340192012728483401
20645477 70 17907293605307058023
20715346 28 17704351074030226319
20871999 31 18337967761077010895
21486144 27 16558459855350770670
21639500 275 15936701448807651734
22112679 90 18040719117075904668
2255824 54 16443068262253445482
22802520 49 17844256128856491421
228727 97 17895213098435904404
232386 152 18261382369249487875
23402539 116 18408602561182728742
23419403 2 17692765610619999297
23532345 42 18272085049804488691
23557571 272 18201718427172234193
23559900 14 18271246002532153246
23598291 2 17458626674804908206
2748010 2 18060416902494825789
31174 14 16630530643596972566
474 4 17024606700872055500
57096353 35 17604159219352715967
5902787 121 18336823208058551705
6049 1 17632584824666828736
621550 5 17345220868305217668
7364860 26 17911523404510225193
7615 1 17603580807421940421
77492 1 17676209043720646701
81228 2 18270687446219941129
88987 49 18337106744245316805
90316 7 18262225617448810233

> <PUBCHEM_SHAPE_MULTIPOLES>
308.11
6.72
2.01
1.47
0.42
1.07
0
-3.12
0
2.31
0
-2.51
-0.32
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.639

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$