2726311
  -OEChem-04252403063D

 25 26  0     0  0  0  0  0  0999 V2000
    4.9848    1.3497    0.0239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -2.2285    0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -0.6907   -0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    0.8849    1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    0.4881   -0.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -2.2362    0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.1443   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.9794    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -0.9863   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    1.1994   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -0.5781    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    1.6384   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.7643   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    0.2810    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    1.4654    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945   -0.2275   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    1.8886   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -1.2725    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    2.6794   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    1.9571    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    0.9549    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    2.2219   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545   -0.7699   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.9386   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    0.5020   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2726311

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
16
10
19
4
17
5
7
20
15
6
2
18
3
14
13
9
12
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 0.78
15 0.3
16 0.3
17 0.15
18 0.15
19 0.15
2 -0.02
3 -0.21
4 -0.57
5 -0.66
6 -0.41
8 0.14
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
5 2 6 7 8 9 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
002999A700000001

> <PUBCHEM_MMFF94_ENERGY>
32.9146

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.321

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18339648823760588147
10980938 120 18335136458083926006
11471102 20 18334852805790820542
11543360 7 16271924964873667444
12119455 92 17967524696860634796
12236239 1 18202560666496405333
13380535 76 18410012169317699150
13583140 156 16950557831056589609
14251717 144 18408880715991489839
14897335 6 18411417345098687238
14993402 34 18410013251807440524
15196674 1 18411139125543474656
15536298 74 18271808986660728862
15775835 57 18342461438955575641
16945 1 18334580118422874230
18186145 218 18409731733728082767
200 152 18343294890729316407
204376 136 18334298699101221434
21499 59 18410008849265606063
21524375 3 18410855503099102838
231179 274 17894342281063405980
23402539 116 17775564247301497740
23402655 69 18272649026376634125
23557571 272 16702022023558912919
25 1 18407760334964615622
293599 30 18335425703337256068
474 4 18335422386926093129
4990 188 17918001568090921972
5104073 3 18408323284907572795
57096353 35 18202273715420542237
633830 44 18342463607940226471
7364860 26 18199473168799488654
77492 1 18131061602800971223

> <PUBCHEM_SHAPE_MULTIPOLES>
303.57
8.54
1.92
0.85
2.75
0.65
-0.02
-4.6
-0.26
-0.63
0.18
0.58
-0.12
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.581

> <PUBCHEM_SHAPE_VOLUME>
173.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$