91685
  -OEChem-10101915323D

 29 30  0     0  0  0  0  0  0999 V2000
    1.4001   -3.2419    0.1034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    2.1925   -0.1458 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362    0.6816    1.3717 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    0.2654   -0.7046 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -1.1844   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    1.1494    0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    0.5240   -1.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.3057   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -0.7060   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -0.6543   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -1.0507    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    1.1524   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -1.5604   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    0.6428   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -0.2886   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    0.8512    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447    0.2558    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -0.4754    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846    0.4345    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    0.0688    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925    0.6376   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709   -1.7059    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    2.2110   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    1.3118   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -0.4331   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -0.7674    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657    0.8537    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.2040    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336    1.4031   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91685

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
6
13
16
27
11
18
7
15
17
21
12
28
14
20
4
9
5
8
26
22
24
19
23
1
10
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.08
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 1.16
17 0.09
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 0.63
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.34
4 -0.34
5 -0.17
6 -0.65
7 -0.57
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 21 anion
6 10 15 17 18 19 20 rings
6 8 9 11 12 13 14 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>
0001662500000003

> <PUBCHEM_MMFF94_ENERGY>
60.1722

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16271935856831492521
11089746 13 17989205945580244520
11128504 68 16343701049358816617
12236239 1 17846495911726241863
12507557 5 18409453621995783209
12633257 1 16443350904981102085
13551218 46 13695858212732872825
13583140 156 18409453626375185683
13631057 29 18128246986553118623
14178342 30 15936703635331420051
14251764 30 8790616930653932224
14341114 176 16081088177854297612
14350574 20 11312054361426204733
14528608 73 17775563147773837641
14739800 52 17059756876747775082
15142383 8 8502386533106336007
15188451 53 15792024436851097241
15238133 3 16081372908273625221
15375358 24 17967535661922749339
16988056 13 14028356808357220417
17980427 23 17023474169361686479
1813 80 17626678094206956622
19784866 140 10519714375154627540
19784866 170 17967255295153044454
200 152 18131350796013130765
20157964 124 18337389349473347839
20300324 65 15841557370677653873
204376 136 18410580625529963698
20511986 3 17916852539875100997
20600515 1 15864078658817737735
20645477 70 18335981948103228615
20871999 31 14979962450013267947
21618674 25 18260831492438872027
221357 26 11023828349256905283
22950370 63 8502660315437546405
23402539 116 17458337568198547535
23557571 272 14189580711083104345
23559900 14 16951420827246623634
2838139 119 18409158905513950237
2916195 48 17894345567188446389
34797466 226 14764347188666454144
351380 180 18040997336963186205
351380 3 11169907290769649960
3545911 37 18409735062544086255
4072396 5 18187634791901871066
474 4 18413393150456330394
495365 180 17968376741247879651
5924683 9 17023755653218235235
7226269 152 16877657942508762525
8272917 22 18338518543040325518

> <PUBCHEM_SHAPE_MULTIPOLES>
394.61
12.12
1.89
1.34
2.9
1.38
0.46
-6.79
-0.48
-2.17
-0.1
1.37
-0.13
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
851.274

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$