2170
  -OEChem-05042413263D

 38 41  0     0  0  0  0  0  0999 V2000
   -2.3797   -3.7674    1.4815 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -0.7330   -1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    1.2475   -0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262    1.9188   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    1.5934   -0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    2.5597    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    0.5973   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    2.4847    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    0.5778   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    0.7578   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -0.7258   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -1.3956   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    1.2047    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -1.4684    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    0.1043   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -2.7915   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -2.8620    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -3.5230    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    2.0178    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -0.1731   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.7348    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    0.6413    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    3.2856   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    2.9181    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -0.4149   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    1.1777   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    1.8824    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    3.4917    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487    0.1893   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -0.0970    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    1.8601    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -0.9690    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -3.3114   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -4.6076    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    2.8894    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -1.0250   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    2.3756    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298    0.4263    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2170

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.41
11 0.09
12 0.08
13 0.18
14 -0.15
15 0.08
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.17
20 -0.15
21 -0.15
22 -0.15
3 -0.79
31 0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.9
5 -0.63
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000087A00000001

> <PUBCHEM_MMFF94_ENERGY>
81.1782

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18411706525347252807
1100329 8 16970837988013165920
11370993 70 18412540998605908249
12035758 1 18266742578993310371
12422481 6 18120403053262219579
12553582 1 17401208266695309598
12643181 29 18410013201207226006
12788726 201 17755587384087805034
13052359 8 18260543467869045883
13140716 1 18121507018453926481
13583140 156 16805599304261154537
138480 1 17474669451402612223
14787075 74 18202557406606126185
14955137 171 17616815431496975963
15295992 7 17988072404779032640
16945 1 18337687380979298334
19591789 44 18266459815120046510
20510252 161 18270681011957563385
20567600 347 18260829237839257667
20832881 197 17840317618492954622
21041028 32 17686059796016959931
21421861 104 17688877436318286184
21524375 3 18340764845279592972
22182313 1 18128836285866559118
22907989 373 18120387702389376085
22956985 138 17243575283362731843
23419403 2 17269805395536022783
23559900 14 18411985759141767092
23845131 108 18263934241981388457
25 1 18270116803721343964
2748010 2 18269571574924383294
3091708 16 9339897712394577019
3380486 145 17331669657986277063
352729 6 18339083794958736060
4340502 62 18337395950928012217
474 4 18341891857536102829
5104073 3 18122071901644369633
5283268 108 17831033672762416331
58807428 26 18337665309147769056
6138700 20 18054509111167059286
633830 44 18201714007688011652
7364860 26 17980478962449483191
81228 2 18044092594880237499
84936 182 18126845988893672184
90316 7 17763464311027432442
9709674 26 18271524299148720716
9981440 41 18200578285443917290

> <PUBCHEM_SHAPE_MULTIPOLES>
433.81
7.28
4.28
1.1
3.16
3.36
-0.07
-5.14
-1.03
-3.95
-1.34
-0.11
0.3
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.235

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$