4115
  -OEChem-04252423363D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.3578   -3.5923    0.3191 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -2.3916   -2.0387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -3.5009    0.0401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    1.8651    0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649    1.9696    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -1.1768    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -0.3724    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -0.3128    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -2.5534   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -0.1910    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    0.3062    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    0.1976   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.2191   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    0.5607    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    1.0845    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.9494   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.5591   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    1.1309    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    1.2109    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182    2.4198   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    2.0563   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -1.5218    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -0.6269    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.2147    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    0.1299   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.6681   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911    0.6988    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    1.5904    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592    1.3748   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    0.6208   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732    1.6379   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    3.1436   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    2.9685   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    1.0786   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    2.6974   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    2.5377   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4115

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.29
20 0.28
21 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.15
4 -0.36
5 -0.36
6 0.29
7 -0.14
8 -0.14
9 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
6 7 10 12 14 16 18 rings
6 8 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000101300000001

> <PUBCHEM_MMFF94_ENERGY>
86.1769

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18269295571535372481
10498660 4 18341891896317422161
105312 117 18411423946658665300
12173636 292 18194115450658807814
12363563 72 9367347041577765448
12633257 1 14996286950195132620
12730499 353 18339651036322854089
12788726 201 18049145958996528211
12892183 10 15213290885790090721
13134695 92 17832700171433738046
13294875 104 17988063531529579946
13544653 18 9295288313884463498
13583140 156 16733536242866684037
13681431 1 17623577440707830271
14142880 1 18190732218772424671
14341114 328 16008760133794211596
15163728 17 18338245868567726749
15342168 16 18335415738701906021
167882 2 18338518530503641470
17134986 127 18411980247875962038
17980427 23 17240488039579399423
1813 80 17268071242419314398
18186145 218 17989495120984820216
18785283 64 18190459368137893666
20600515 1 16298398924665022413
21524375 3 18272928306319198666
21756936 100 17314518222081940516
2255824 54 18054504699829561551
22907989 373 17840869895051796788
23419403 2 17338773353231337743
23557571 272 18055085504104106452
23559900 14 17315370128517898743
238 59 18129946659287304151
25 1 17846230946498224466
283562 15 18050843617840081882
3057174 1 18273216369786467094
350125 39 18411707598825728818
3729539 64 18051160033114081702
474 4 18339636729417571281
495365 180 18192704554086538683
53917941 68 18129089186346597816
59755656 520 17988098771287798363
6327066 14 18333728043760901869
633830 44 17701841919976761553
6442390 28 18340217370389296851
7471813 234 17555438540729068555
7808743 9 18262519320324032428
7970288 3 9511461130121791069
81228 2 17766553929900720810
84936 182 18128533760896395681
9999458 23 17896316909331588730

> <PUBCHEM_SHAPE_MULTIPOLES>
426.04
8.68
3.64
1.58
0.6
3.7
0.09
-11.28
1.72
-0.19
0.85
-0.12
-0.05
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.599

> <PUBCHEM_SHAPE_VOLUME>
245.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$