214386
  -OEChem-04232411283D

 38 38  0     1  0  0  0  0  0999 V2000
   -5.1374    0.4755    0.4121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.2103    0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.1649   -0.5298 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3880   -1.2696   -0.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5219    1.2571    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -1.8268    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    0.2425   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -2.3104   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -3.1977    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.1468   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    0.7005    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    2.2396    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    1.3777   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -0.0745   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    0.7726    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401    0.3851    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    0.4320   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -1.2127   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    2.2488    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    1.1062    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -1.1359    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -1.8962    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935   -3.1945   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -2.6422   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -1.8990   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -3.9809    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -3.2067    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -3.4601    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -0.4931   -2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.9858    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    2.1722    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    3.2511    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    2.0976    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779    1.4589   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    0.5179   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    2.2822   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -0.3768   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    1.1264    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
214386

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
22
20
21
4
8
19
1
10
15
18
14
17
13
7
2
11
6
12
16
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 0.27
13 0.27
14 -0.15
15 -0.15
16 0.18
2 -0.81
29 0.15
3 0.14
30 0.15
37 0.15
38 0.15
5 0.27
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 8 hydrophobe
1 9 hydrophobe
6 7 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0003457200000005

> <PUBCHEM_MMFF94_ENERGY>
45.0661

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18343025454208618385
12202030 40 17241915110898375707
12326174 3 18336831879439520054
12532896 13 18194399120585131758
12592029 89 18260826020555227632
12644460 14 18129677313435121411
13538477 17 17632852027936544525
14787075 74 17624128704355321749
14817 1 16539047638550438006
15219456 202 17749380430400640325
15309172 13 18187925152839194252
15775835 57 18271805765192871564
15852999 172 17603868931050191099
15906896 17 17905049510226585366
16945 1 18114175358686981636
1813 80 17910397186802410526
18186145 218 18201157753889226508
19765921 60 18342734173562932977
204376 136 18189053260359148928
20559304 39 17702664341689105131
20600515 1 17332797254557773400
20645476 183 17752209637418068420
20645477 70 18339925914161421087
21524375 3 18341049722197631268
2255824 54 18337115557623859094
23402539 116 17632006572257069924
23419403 2 17545942235052401534
23557571 272 16588306047321741293
23558518 356 17620743320885969568
23559900 14 15864358990927107862
23598291 2 17985003500221886897
276578 36 18408881875848969888
298252 57 17131557257620005604
31174 14 18188769427334583975
3250762 1 17681533862860454484
3286 77 17824264800346471987
394222 165 18341889710062485250
4340502 62 18335708273562080995
458136 41 18187655712323709194
474 4 18341054132739167440
528862 383 18411980230516757815
59755656 520 18340483490941800780
633830 44 18271247230555644556
7364860 26 18130511825248476726
7615 1 18058156246680303885
81228 2 17471852975490993986
81539 233 18334296478429114700
88987 49 16128074694844193621
9981440 41 16910857932549172128
9999458 23 18186807984969837510

> <PUBCHEM_SHAPE_MULTIPOLES>
326.16
7.02
2.61
1.43
6.26
1.95
-0.13
-3.7
0.76
-3.83
0.78
-0.28
0.36
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.718

> <PUBCHEM_SHAPE_VOLUME>
198.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$