5736
  -OEChem-04162414503D

 40 42  0     0  0  0  0  0  0999 V2000
   -0.6207   -4.8160    1.2913 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.1645   -1.9852 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    0.3912    1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654    1.2901   -0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    0.3129    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -1.0165    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    0.8530    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    0.8021    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    1.4438    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.2005   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    1.3699    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    0.9647   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -2.1569    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -2.4983   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    2.0921    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.1268   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650    2.6092   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572    1.3229   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -3.4424    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -3.6128   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    2.2420    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    1.7586   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -0.1497    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    1.5057    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933    1.7884   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.1024   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    2.2804    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -2.0422    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -2.6568   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    2.4863    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    0.7639   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273    3.0076   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    3.3384   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    2.5593   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    0.3324    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272    1.5907   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079    2.0394    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -4.6066   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    2.7401    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    1.8775   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5736

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
23
17
24
3
29
28
19
30
8
12
2
9
18
25
14
6
5
26
27
31
15
33
34
21
10
16
22
13
20
4
11
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.1
11 -0.18
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.27
18 0.27
19 0.18
2 -0.2
20 -0.15
21 -0.15
22 -0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
38 0.15
39 0.15
4 -0.81
40 0.15
5 0.05
6 0.03
7 0.27
8 0.28
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 cation
6 6 10 13 14 19 20 rings
6 9 12 15 16 21 22 rings
7 2 5 6 9 10 11 12 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>
0000166800000001

> <PUBCHEM_MMFF94_ENERGY>
74.8181

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18336267946002002260
10688039 33 17546450440983383402
10721379 63 18053103917725770841
10764073 3 15144858282730417372
1100329 8 18339078186222746490
12500047 106 18339926047284431520
12730499 353 18412272709896071689
12788726 201 17466796304161052658
13052359 8 18265615561883267467
13540713 4 17771353256097794560
13955234 65 18192997020064070651
14178000 22 18336823190488467689
15502722 9 18339360739256730133
15664445 248 17553492379510451055
15852999 172 18340782510643624460
15885798 251 17330282074407313978
17980427 23 17168149000582253813
20197701 30 18412820304671269278
20567600 347 18409165502562071971
21033648 29 18410851105264374608
21049683 118 18055041462918493609
21285901 2 17554063403865310327
21304303 282 18195221520607095927
21452121 99 18194142899847433774
21521239 73 17561366171012559300
22149856 69 18044121016045574873
22182313 1 18198085726653401654
22907989 373 17835256905382607485
23559900 14 17824273605292809183
23598288 3 17606976262700644544
2748010 2 17699318704205384254
3759504 43 18339078314786246532
4340502 62 18411425007789627357
4409770 3 18122061180836298939
4938544 92 18123742317621192688
57124632 79 18263074427687562159
5895379 119 16553972529592550713
59444896 2 17910351170354158470
59755656 520 18336537309144324028
6442390 28 18408039628404103133
6669772 16 18343581837362740198
7471813 234 17767683858639380623
81228 2 17691686005595532251
81539 233 18411132502904572229
84936 182 18198350554357991680
90316 7 17475525348422714914

> <PUBCHEM_SHAPE_MULTIPOLES>
447.62
8.64
4.92
1.52
9.88
7.89
-0.32
-12.25
-0.71
0.83
1.09
-0.74
0.21
1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.028

> <PUBCHEM_SHAPE_VOLUME>
255.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$