851833
  -OEChem-06302402203D

 26 27  0     0  0  0  0  0  0999 V2000
    0.6819    2.2813    0.2752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    1.6477    0.1878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -0.1626    0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.0741   -0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    0.0929   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -0.7870    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    0.8034   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -0.0463    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.3857   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    0.6579    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   -1.7001   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398    0.3973    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -1.9607   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -0.9121   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.8592   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    0.7188   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -0.7652    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -1.8384    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970    1.8251   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164    0.8861   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -0.5918    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.9501    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    0.5791    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -2.5339   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -2.9800   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.1340   -0.1277 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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
851833

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.18
11 -0.15
12 0.18
13 -0.15
14 -0.15
2 -0.18
23 0.36
24 0.15
25 0.15
26 0.15
3 -0.84
4 -0.9
5 0.37
6 0.37
7 0.27
8 0.27
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 cation
1 4 cation
1 4 donor
6 3 4 5 6 7 8 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000CFF7900000001

> <PUBCHEM_MMFF94_ENERGY>
43.7434

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413390929842063762
10608611 8 18260263023436514637
10980938 120 18413107268795532254
11031198 65 18410294726504518068
11471102 20 18411697681893162244
11543360 7 14907620176863693552
12236239 1 17346597456720612279
124424 183 17968087599453410370
12654215 9 18336539439543106532
12932764 1 18113339691184895931
13581323 91 15791447127935846315
14144814 61 18202566159411462611
14251717 144 18342452638462052255
14993402 34 17561080315042417341
15219456 202 18259985967833204911
15309172 13 18340771532517422218
15375358 24 18187357731671661533
15653759 3 17530685407072193649
15775835 57 18130505326799434060
16945 1 18341613664351892470
17844478 74 18041003912299504117
1813 80 17414734072494269638
18175812 5 18113339708322359318
18186145 218 18272657874146231932
19049666 15 17969779683598036841
200 152 18201995569312712423
20201158 50 18261675882951100243
20279233 1 18040998440400438123
204376 136 18268146642546748632
20645464 45 17822006527921716835
20645476 183 17417806283953952871
20645477 70 18341324496577182119
20715346 28 18113622278526182327
21639500 275 18271234010440260436
22802520 49 18116428133384455164
23402655 69 18342166744491501989
23493267 7 17821725053119385064
23557571 272 17168144503171129373
23559900 14 17386006109866398858
23598291 2 17775277244865070071
25 1 18411979195740895332
2748010 2 18268157624815177678
350125 39 17691128553453528608
474 4 17559096899509498744
528886 8 18342172301994358594
53812653 166 18341329011025445440
63268167 104 18272647956665825312
77492 1 17346596352898238439
81228 2 17547851854757680928

> <PUBCHEM_SHAPE_MULTIPOLES>
281.89
6.35
1.94
1.01
1.62
0.23
0.01
1.17
-0.23
-1.79
-0.03
0.92
0.02
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.969

> <PUBCHEM_SHAPE_VOLUME>
164.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
