70672181
  -OEChem-04262400223D

 35 37  0     1  0  0  0  0  0999 V2000
   -4.4867    1.2976   -1.8076 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -1.7087    1.2747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -1.3468   -0.0166 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.3365   -0.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -1.9323   -2.4905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.1448   -1.0980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6535    0.8819   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104   -0.2353   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    1.0078    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    2.0607    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    0.3975    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    0.2583   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -1.0734    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    2.1925    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    2.7224    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570   -0.0860    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -1.4180    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    1.0944   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.8886    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -1.0273   -1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510   -0.9241    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.5051   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -1.4780    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -0.7811    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    0.8513   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    2.4765    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    2.7041    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    3.6495    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578    0.2901    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -2.0702    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    2.0957   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -1.4465    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844   -1.1923    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    1.0467   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -2.4789    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70672181

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.15
12 0.18
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.36
21 -0.15
22 -0.15
23 -0.15
24 0.19
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.62
5 -0.56
6 0.49
7 0.17
8 -0.14
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
6 11 18 19 22 23 24 rings
6 4 7 9 10 14 15 rings
6 8 12 13 16 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
04365F3500000001

> <PUBCHEM_MMFF94_ENERGY>
70.5899

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11311761857955153550
10369192 42 17318737146687203292
10835480 77 18187639228366490732
11796584 16 17967809423143517034
12011746 2 17894622682905090239
12236239 1 16988845003362784393
12403259 118 12607396702564479330
12422481 6 17700434497700829691
12553582 1 18201993339966105996
12592029 89 18060422417576134543
12596602 18 14620788293655901534
12633257 1 16988842795870900648
12760667 363 18341895160607968570
12788726 201 18267013964780742792
128620 24 12107778614439207737
13103583 49 18199771252667661875
13140716 1 17774152556028169692
13402501 40 18186525422813032899
13583140 156 18335696195829142917
13965767 371 14760183231237796107
14466204 15 17632027342713619889
14840074 17 18060703892352177118
15188451 53 15912747484453895869
15420108 30 17059784287197084231
15537594 2 18343024436733671846
16752209 62 18129367229396739956
17349148 13 16702019841889808093
17844677 252 17821736034818173500
1813 80 17988375822759735748
19141452 34 17418088845357013678
193927 3 18339651049207801222
200 152 18335421257792689224
20261772 1 18060137648243222694
20567600 75 18187362121545008703
21033650 10 14419255397391971550
21267235 1 18411987927957930318
21279426 13 18115867399860998515
21330990 113 17168136811333269867
2215653 11 18261103093728536287
22182313 1 17630619920147485324
22950370 63 18410299137494024656
23175994 123 18410858776101773505
23184049 59 17988647436380329625
23402539 116 12823292390731867161
23558518 356 17694223261815609232
23559900 14 18187361068866915000
3004659 81 17894912919477746618
314173 85 17775571927140814256
465052 167 18342186608335456903
5104073 3 17488739124324692058
5265222 85 17822587095900006478

> <PUBCHEM_SHAPE_MULTIPOLES>
480.41
12.21
2.23
1.65
9.47
0.62
-0.79
-4.03
0.38
0.09
0.63
-1.75
-0.4
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.207

> <PUBCHEM_SHAPE_VOLUME>
265.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$