2678
  -OEChem-04242406233D

 52 54  0     1  0  0  0  0  0999 V2000
   -6.1023    3.8582    0.7111 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    0.5466    0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535   -0.6711   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259    1.0655    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.0114   -0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    0.7615   -0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    1.3632   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -0.9592   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    1.7092    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -0.6137   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.3409   -0.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3732    1.0908    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    0.7240   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.7336   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    0.1806   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    0.5994    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    1.7824   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -2.4274   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.2617    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    1.5751    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906    2.7583   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -3.7043   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -3.5386    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    2.6546    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -4.2598    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -0.2839   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    0.1362    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    2.1006    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.5154   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -1.9951   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -0.9445   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    2.7248   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    1.7150    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.7641    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -1.3445   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -0.3571   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.1283   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.0262    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.8682   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    0.2775   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489   -0.2075    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    1.8689   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -2.0026   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.7181    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    1.4845    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    3.5921   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -4.2656   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -3.9690    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -5.2534    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076   -0.1833   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5503   -1.3242   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -0.4190    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 52  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2678

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
50
63
40
14
51
8
62
64
57
55
47
5
31
20
59
25
15
41
60
36
39
54
38
22
26
56
37
43
53
61
46
28
11
52
29
45
34
13
30
19
49
58
35
6
23
48
4
7
32
18
3
24
10
27
42
12
2
44
16
33
17
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 0.27
11 0.56
12 0.27
13 -0.14
14 -0.14
15 0.28
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 0.34
27 0.66
3 -0.65
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
52 0.5
6 -0.81
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
3 3 4 27 anion
6 13 16 17 20 21 24 rings
6 14 18 19 22 23 25 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000A7600000001

> <PUBCHEM_MMFF94_ENERGY>
74.3782

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266179616239986740
10165383 225 18339361856312750249
10291535 26 17632866304244572785
10319926 262 18341319085635554264
10411042 1 18050004695390784087
10816530 145 18413112748932222824
11135926 11 18115014222531608134
11315181 36 18336261353353595334
11545043 162 18201716310391251850
12293681 160 17631167481850536657
12616971 3 17240771696462942804
12643181 29 18412542086123930670
12788726 201 18338784724487957499
13004483 165 18051975024622634339
13540713 5 17897181314338793060
14150023 24 18116711820854878873
14790565 3 17834397821823883389
14844126 61 18341051938406557059
14866123 147 18336831983004278867
15021287 119 17022627485473760164
15183329 4 17095515228598235978
15230672 131 18262235496496167666
15439362 3 18055075350516426407
15778101 99 18412262822538406316
15927050 60 18338517426787080999
17093844 174 18272929440839106176
17844677 252 18269278031516728028
21033648 29 18265064530912855877
21120745 212 17903943371865270117
21130935 74 18411695514084937722
21236236 1 18410574028233298334
21756936 100 18341892961938433189
220451 1 17822006498521584146
23081809 10 17967817193662378652
23522609 53 17823440300155041132
23559900 14 17973153225695380743
3610482 184 17750537185637329196
4073 2 18410575102818933266
4616759 239 18202556272924223536
484985 159 17023471974818060411
5104073 3 18339637958179502368
5364581 5 18196648712823408160
559249 180 18410854365254509790
57527306 92 16558479587417460569
58083652 198 15554440805002122090
58260988 114 16516546519946049059
59755656 520 18410852127993436077
6009941 240 18343865503068034416
6669772 16 18196939877166938103
6698420 124 17986126123158308177
7226269 152 18201436930953101288
77188 2 17690564504742853407
81228 2 18264490775353999655

> <PUBCHEM_SHAPE_MULTIPOLES>
529.95
19.01
4.68
1.06
61.44
3.57
-0.07
-9.02
-3.03
-12.38
-0.68
-0.96
0.16
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1109.212

> <PUBCHEM_SHAPE_VOLUME>
299.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$