4540
  -OEChem-05082412113D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.5200   -4.1892    0.9705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    1.5857    1.4151 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    3.6820   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167    1.4133   -0.7645 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.8618    0.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -0.2984    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.6160    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.0946   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    0.0799   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -1.6250    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    2.4372    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.8727   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    2.5756   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -2.5643    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -2.1927   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    0.6028    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -0.9387   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.0987    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -1.4426   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -0.9239   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -1.9355    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    1.5211   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    3.4359    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    1.8615    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388   -0.5991   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -2.9163   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.3388   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    0.5031    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -2.2320   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -1.3147   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4540

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
7
8
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 0.31
12 -0.15
13 0.57
14 0.18
15 -0.15
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.15
22 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.55
5 -0.7
6 0.09
7 0.28
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
6 6 8 10 12 14 15 rings
6 9 16 17 18 19 20 rings
7 4 5 6 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000011BC00000001

> <PUBCHEM_MMFF94_ENERGY>
76.1179

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272372005423499270
10906281 52 18195244644837370737
11578080 2 15655715883425254757
11582403 64 16545163379758934584
116883 192 18411983602124133557
12173636 292 18263361378521053789
12500047 106 18265053527232445516
12532896 13 18194686960228829309
12553582 1 18049736400993153287
12730499 353 17688597057234033789
12788726 201 18409726253260343595
13140716 1 18194967563200546282
13294875 104 17691386530642856056
14022347 108 18260832656585947499
14223421 5 18271241720375957784
14790565 3 18338243661429666881
14863182 85 15666205435251551959
15415430 2 18410857659341626779
16752209 62 18335410219399710355
167882 2 17180809554436854549
16945 1 18334010613979951155
17134986 127 17758958125634636005
17357779 13 18270669974123695397
19049666 15 18342739568374315350
19591789 44 18123195606537469619
20510252 161 18411982438293367977
20600515 1 17825647105025578205
20645477 70 16968005126538465607
21285901 2 18272371983964415983
21665056 4 18192439575520360959
22182313 1 17989204872271106056
22802520 49 18201718435872711200
23402539 116 18339631317642896399
23419403 2 17417510506472571409
23557571 272 18338797930768015916
23559900 14 18412257355403695672
2748010 2 17909255128858821833
314173 41 17974571604401723755
46194498 28 17114898703425490135
7364860 26 17256813819882622123
81228 2 18410866481246488697
8809292 202 18341897368126245518
9709674 26 18343585123086561726

> <PUBCHEM_SHAPE_MULTIPOLES>
390.36
5.97
4.09
1.1
5.37
0.02
0
-1.92
-1.05
-4.3
0.65
0.35
-0.06
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.128

> <PUBCHEM_SHAPE_VOLUME>
210.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$