377410
  -OEChem-04262412593D

 32 34  0     0  0  0  0  0  0999 V2000
    0.1836    3.1307   -0.0062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -1.9042   -0.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    2.7170    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -0.9244    1.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.3874   -0.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.8226   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.3825    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    0.4519   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.8453   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    1.6595    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    1.6061   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -2.0257   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    0.3852    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -2.0187   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204   -0.8153    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -0.3005    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -0.2378    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -0.3708    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -0.0443   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850   -0.3103    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    0.0163   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180   -0.1168   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -2.9776   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    1.3103    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    1.1607   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -2.9525   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -0.8115    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.5173    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    0.0420   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -0.4129    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238    0.1621   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806   -0.0706   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
377410

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.14
10 0.47
11 0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.54
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.54
6 0.09
7 0.09
8 0.12
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0005C24200000002

> <PUBCHEM_MMFF94_ENERGY>
77.5288

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18195810666204300086
10688039 33 18187366493473933252
11471102 20 18410855473561657478
11545043 162 17313111873536848145
11578080 2 13047386115036967940
11796584 16 16950282888688525170
12011746 2 18409173199365142438
12107183 9 17339016139453408403
12166972 35 18060136561511119161
12236239 1 17489586770775428551
12403259 415 17822006519490167909
12516196 113 18411979156722056347
12596602 18 16630519652854965602
12616971 3 17917714612946950789
13134695 92 18341331175473119949
13140716 1 18196083568420487184
13402501 40 18187364320135623903
13533116 47 18343865536699948160
13544592 145 17967814959329896611
13782708 43 17749963270970420611
13862211 1 18340201904296355934
13911852 28 18124314909269933950
14170010 4 18410854378218558801
14386348 63 18040156218872918531
14573314 32 17749105561067813255
14790565 3 17471018446303552292
15081414 286 18334579095920737669
15788980 27 18261109677670957463
17349148 13 17988649596743572451
17357779 13 18261947466581335300
17844677 252 18409733954653708957
1813 80 18130239146496547028
18222031 100 18201720613848521718
192875 21 18131073744351874425
200 152 18202560662148651289
20028762 73 18060413612287127454
20511986 3 17631999893476838343
20612939 158 18412543236600270141
20645477 70 18408885152587230850
20832881 197 18187925023815881523
21033648 29 17894899746581259573
21033650 10 15840177496195520563
21065201 7 17022902384907950075
21267235 1 18340492162976994142
21279426 13 18044089060122166087
21641784 216 18115326479096013580
221357 26 18334849499040932469
2215653 11 18187361026201721447
22182313 1 18190437455542037700
22224240 67 18130213948656800178
23175994 123 18261115166739427509
23184049 59 18342462551320242542
23402539 116 18271806787800906121
23557571 272 17167857531010780869
23559900 14 17894352202274309780
2871803 45 18260547775900468426
3004659 81 17749109968189594346
335352 9 18412263961232254342
345986 75 18058442115155332146
34797466 226 16443359679488687166
4015057 19 18339075012573334305
465052 167 18412549799358005102
5104073 3 18341332313718309019
5283173 99 17969496013861890189
67856867 119 17846210115933479137
7471813 234 17846212263296067713
7495541 125 18114473352361087747
8863177 126 17969236684100639259
9709674 26 18043817691599414675
9971528 1 18412821412710015392
9981440 41 17190644097553129465

> <PUBCHEM_SHAPE_MULTIPOLES>
432.03
12.77
2.3
0.99
9.97
1.63
-0.04
-3.99
0.16
-3.06
0
1.37
-0.14
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.604

> <PUBCHEM_SHAPE_VOLUME>
232.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$