599620
  -OEChem-05052420293D

 23 23  0     1  0  0  0  0  0999 V2000
   -2.2047   -1.7938   -0.6258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846   -0.5078   -0.3674 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    1.9484    0.7037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.0751   -1.9701 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5856   -0.4480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4718    0.9765   -0.9002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.2145    1.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    0.5089    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218   -0.2802    0.3150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0444   -0.3147    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -0.0286    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    0.5128   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -0.9967   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    1.2399    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -0.6836   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.5529    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    0.5911   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.3757    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    0.8776   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -0.6251    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.9948    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -1.4324   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    2.5498    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  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 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
599620

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 0.42
11 0.09
12 0.87
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.18
2 -0.29
21 0.15
22 0.15
23 0.15
3 -0.29
4 -0.29
5 -0.18
6 -0.18
7 -0.57
8 0.06
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 acceptor
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>
2

> <PUBCHEM_CONFORMER_ID>
0009264400000001

> <PUBCHEM_MMFF94_ENERGY>
39.8029

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17749658594226935845
11046707 91 13110967526137861132
11265709 11 17688026410493366690
11715629 250 18260818307041890173
11796584 16 14045752486720509796
12173636 292 18272644637315540469
12403259 415 18198910395335170728
12553582 1 15123505883215446671
12596602 18 13551479193522184524
12616999 72 18342455924254588302
12670543 26 18270977769314227612
12670546 177 18408598189001051367
12707595 3 14907889479686439369
12730499 353 18335991912769967547
12788726 201 16987448507494502537
12892183 10 13840257092035919292
13464514 151 18336552629308434570
13675066 3 13190332500703677608
16752209 62 15625662683559580947
18186145 218 18260547788331644289
19862831 5 17346880056772948280
200 152 17418379094936130880
20645477 56 18114184163427798193
20645477 70 18342461396301548846
20871999 31 18343297106843043135
21637258 2 14261079710549617148
221357 26 18273494576751974617
22393880 68 18059853995580891182
22854114 59 11891332049587855913
231179 274 17894907417128962844
23402539 116 17894627089140453548
23402655 69 18413393129018462516
23557571 272 17896894337841239707
23559900 14 17917432077598783768
23598291 2 17558566707007600554
25 1 18409450267336018874
26918003 58 9295290534445891501
2838139 119 17314237833848170300
3060560 45 18343018908952519358
3082319 5 17917710175939960897
4028521 119 18260260837477560981
4072396 5 18409720747966572346
474 4 18040721402040606732
5281201 14 18411703157944900837
543358 83 18129107714434488818
58051976 100 18200310043356287095
58051976 378 18273497887886611486
59755656 520 17168140173844608162
633830 44 18190184486183415017

> <PUBCHEM_SHAPE_MULTIPOLES>
355.2
10.32
2.08
1.28
0.31
0.73
-0.19
-3.88
-3.45
-0.03
-0.05
0.61
-0.15
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.357

> <PUBCHEM_SHAPE_VOLUME>
220.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$