6328354
  -OEChem-05102422413D

 43 45  0     1  0  0  0  0  0999 V2000
   -3.0709    1.2908   -2.2572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    0.6968    0.2674 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -2.4228   -0.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -0.1864   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    1.6355    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -0.8302    0.0206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9889    0.2699    0.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9159    0.4032    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    0.9638   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    1.4419    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    2.0772   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -1.7232   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    0.3816    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.7408   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    0.1244    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -3.2682    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -3.2509   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    0.8431   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    0.2267    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.5860    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262   -0.9368   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    2.4142    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -1.4797    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -0.0202    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857    0.8728   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -0.3915    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.6021   -2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    1.3707   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    1.1177    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    2.3933    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    2.9662   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    2.4087   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -2.4329   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -1.1356   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.9046   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -0.1578    2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -2.6815    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -3.8979    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -3.9339    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -3.7200   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -4.0367   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -2.6304   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    0.0225    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6328354

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
12 0.27
13 -0.14
14 -0.15
15 -0.15
16 0.27
17 0.27
18 0.18
19 -0.15
2 -0.18
20 0.18
3 -0.81
35 0.15
36 0.15
43 0.15
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 cation
6 13 14 15 18 19 20 rings
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0060902200000005

> <PUBCHEM_MMFF94_ENERGY>
69.2799

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17693389144870200262
10863032 1 14836406900270854340
10871710 139 16672774142108079988
11370993 70 18342740728189402867
11582403 64 16884080198310600589
121448 382 18055605512563013455
12173636 292 18272654550031734641
12236239 1 17203609263673554505
12592029 89 18335700512055134115
12730499 353 18337395946680420545
12788726 201 17690564503856578083
13134695 92 18263353716679348168
13583140 156 17750220543173311376
13681431 1 17833555587200777262
13836976 161 18411985754187533543
15210252 30 17324903246533957255
15309172 13 18410584997658776857
15852999 172 18200858678262578442
16945 1 18131356289170872288
18186145 218 18272930522559194796
19862831 5 17489864925821858829
20600515 1 16679738440389757875
20645477 70 18268991978025706615
21033648 29 18338496604738170664
21524375 3 18410580595122450690
23402539 116 17632289090820993928
23419403 2 16597269098602703270
23557571 272 17241347810517357019
23558518 356 17979063117969394104
23559900 14 17095814230191581227
23598291 2 17342677564860962441
238 59 18265033766014063911
25 1 18272653432896840144
257057 1 17254273423662494474
2748010 2 18198361712851708274
3060560 45 18411139108416359660
4340502 62 18272942626657788643
474 4 17632290246119938688
495365 180 18340757148999353049
59755656 520 18272368693650162798
633830 44 17988933257806220481
77492 1 17203607047465064041
81228 2 17834111227109226946
8272917 22 18056492660060229393

> <PUBCHEM_SHAPE_MULTIPOLES>
410.35
6.55
2.81
1.71
4.01
3.4
-0.28
-3.57
0.07
-0.68
-0.53
0.71
-0.38
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.557

> <PUBCHEM_SHAPE_VOLUME>
238.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$