59665700
  -OEChem-04182422313D

 31 32  0     1  0  0  0  0  0999 V2000
   -5.3140    0.5094    0.2307 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.5413   -0.3135 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.5570    2.8982    0.7521 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.5098    0.3585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7157    0.8089   -0.3434 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6705   -1.2343    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    0.8720   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -1.3314   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -0.7783    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -0.8714   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    1.9759    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -1.4379    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.1219   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -1.0117    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    0.5482   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -0.0185    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -0.3219    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    0.7749   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -1.1203    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -2.3050    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    1.4621   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    1.3119    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -2.3884   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -1.3203   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312   -1.8448   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274   -0.4486    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -0.2511   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -2.2105    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    0.5676   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -1.4614    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872    1.3222   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59665700

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.14
11 0.36
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
2 -0.81
28 0.15
29 0.15
3 -0.56
30 0.15
31 0.15
5 0.2
6 0.27
7 0.27
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 3 acceptor
5 2 4 5 6 7 rings
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
038E6D2400000001

> <PUBCHEM_MMFF94_ENERGY>
36.8839

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409162208311476482
10366900 7 17822288011551990627
104564 63 18200033911150243320
11471102 20 18411135857141966772
12011746 2 18187642488483187741
12236239 1 17203607073335120599
12251169 10 18040719173290164239
124424 183 18407758140225907807
12507557 5 18343022216061461107
12507560 18 18260269624764169787
12633257 1 18338250322791223891
13134695 92 18130782391214438384
14115302 16 18041288728623471780
15048467 5 17675930906392506894
15196674 1 18336548312576125429
15238133 3 18338813216678448493
15295992 7 18340209691166717153
15653759 3 17821444681463738599
15775835 57 18337112375026309839
17802600 8 18408317804935367237
17804303 29 18260553350504268087
18522853 276 18341612603004269080
200 152 18131063862175522935
20233049 118 18407758131931346468
20671657 1 18196653114584306157
21267235 1 18337117782633046766
21618674 57 18113054913599413355
23175994 123 18412831265517537964
23402539 116 17989198231254478766
23559900 14 17894628201568800519
3286 77 18338797948100898527
5104073 3 18261111927874858817
6438718 38 17631171870958894281
74978 22 18128813221359312351
7832392 63 18200025282560588350
81228 2 18198352749624324208
8809292 202 18113622312880763122

> <PUBCHEM_SHAPE_MULTIPOLES>
321.18
8.83
1.92
0.93
1.57
1.21
0.07
-0.78
-0.45
-0.7
-0.52
0.39
0.03
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.268

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$