43298352
  -OEChem-05042414153D

 32 34  0     1  0  0  0  0  0999 V2000
   -4.2363    2.8096    0.0872 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -2.5967    0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.3407    0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -2.1849   -0.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    1.0010   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.9716    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    0.1848   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    0.7895   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.2802    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -0.3761    0.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4179    0.0170    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -1.8582    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687   -1.0868   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    1.2314    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -1.0312   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    1.3147   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306    0.1933   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.0202   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    0.1140    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576    1.8859    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    0.4416   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -0.9038   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    1.7331   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219    0.1205   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.7689    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -0.7534    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    1.3230   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.2981    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -3.0974   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    2.0900    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -1.8969   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559    0.2685   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43298352

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
15
42
35
17
33
16
4
37
41
26
38
28
12
8
40
19
3
5
23
11
9
31
34
30
6
32
21
10
24
22
2
18
20
14
39
27
25
13
7
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.47
11 -0.14
12 0.57
13 0.12
14 -0.15
15 -0.15
16 0.18
17 -0.15
2 -0.57
27 0.36
29 0.37
3 -0.9
30 0.15
31 0.15
32 0.15
4 -0.55
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
4 5 6 7 8 rings
5 4 10 11 12 13 rings
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0294AE3000000001

> <PUBCHEM_MMFF94_ENERGY>
45.6617

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.61

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17750798744323173592
10498660 4 18411413977760359817
10681291 71 18339369569588210625
10726558 24 18410576171358565018
10756046 5 18200593584027806639
11046707 91 10159699088101588241
11370993 144 13624074375562579036
12173636 292 18337949124939515804
12236239 1 17676762163121733576
12251169 10 10737280247148883546
12390115 104 18200887175650669345
12788726 201 17173509248648959442
12916748 109 18410014376814539504
13464514 151 18270404884183493895
13540713 5 18196353846343954635
14123255 52 18409729525951641433
15375358 24 18130507543788457604
16945 1 18269816749301621187
17870717 6 17987535821761346532
1813 80 12463298045902096472
18186145 218 17989487445931036088
200 152 14907908180142850872
20300324 65 18202280346570543517
20645476 183 18041275586161235058
20645477 56 18341617052754015520
20645477 70 16773810194899847492
20871999 31 18340773740494745692
21524375 3 18187361038690900098
21637258 2 14764338397348135711
23366157 5 17970906657078671842
23402539 116 18342171176866258628
23557571 272 18202291324338348541
23559900 14 18131071550483383408
25147074 1 18267286665561292763
2838139 119 16662021734985390767
32948 21 18341337725851699180
4028521 119 18272652346175370096
474 4 17894915113488655272
4990 188 17988926665210314500
5283173 99 18272930548946586624
559249 180 18412260606757567018
573450 72 18335688477920566346
633830 44 17968377849254275514
76465 3 9583219648875657185
8863177 126 12102120584197721877
9709674 26 18201164364133785614
9981440 41 18335416872193665987

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
10.15
2.37
0.91
8.9
0.33
0.08
-6.54
2.3
-2.26
-0.18
0.51
-0.01
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.354

> <PUBCHEM_SHAPE_VOLUME>
191.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$