761923
  -OEChem-04232416333D

 34 36  0     0  0  0  0  0  0999 V2000
    5.7501    1.0457   -1.3814 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.5256    1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -1.1776    0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -0.6783   -1.6838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -2.9060   -1.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -1.9468    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    0.1406    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    0.4286   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757   -1.6220   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -1.8722    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    1.0772    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    1.7228   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    2.3603    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    2.6794   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.1589    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -1.1045    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    1.1550    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -0.7312   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964    1.5284   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    0.5852   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -2.9825    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -1.5481    2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -2.2762    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -2.4855    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    0.8367    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    1.9808   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    3.1230    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    3.6854   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   -3.2587   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -3.5724   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -2.1313    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.8920    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.4749   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    2.5577   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
761923

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
44
54
35
6
37
41
24
39
34
57
55
52
42
33
40
3
53
16
22
21
29
12
36
15
23
30
27
47
28
32
43
48
26
9
5
31
14
38
18
7
4
17
10
19
8
56
25
11
2
51
49
50
46
13
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.18
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 0.05
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.88
6 0.26
7 -0.15
8 0.23
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 5 donor
4 3 4 5 9 cation
5 3 4 7 8 9 rings
6 15 16 17 18 19 20 rings
6 7 8 11 12 13 14 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>
2

> <PUBCHEM_CONFORMER_ID>
000BA04300000001

> <PUBCHEM_MMFF94_ENERGY>
48.5147

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17821718434020933084
11370993 144 11531299166697298908
11640471 11 18189321399393574129
12173636 292 18187369843421531131
12363563 72 14620789392903440968
12788726 201 18337941402858206739
13583140 156 14129335252135720380
13994607 96 18114194041926672269
14123250 116 18409165510851410609
14251751 93 18411422795359373294
14713325 29 17970366990617417250
15183329 4 17458348559758479286
15342168 16 17895758379141822261
15475509 35 10587761045966239325
15475509 8 17702086162599746447
15534591 1 18335140860625988147
16752209 62 18058143087058576197
16994733 274 15503748942010555847
18927931 339 12750977519911205516
20645476 183 18267854000581143811
20775530 9 13899050280638651604
21475661 188 15941167429122964981
21524375 3 18265892458825539923
21864079 5 17967813808452909872
22182937 141 18187374228588142369
22393880 68 18201722881902224174
22749437 52 18042682987025575724
22907989 373 18201995568832502445
23402655 69 18409170987594225916
23419403 2 14492465545929784409
23557571 272 17630018659085478331
23559900 14 18059844117283237312
2637199 183 18265900150874635569
27216 239 16153708730197996461
2838139 119 17026256818854491869
4028521 119 18408037403278734172
4169191 19 17532375456531944708
469060 322 15502947457456027651
474 4 18115582626180489379
4921388 177 17489316307799420182
633830 44 17676491614599878754

> <PUBCHEM_SHAPE_MULTIPOLES>
392.65
9
2.8
1.52
12.23
0.24
0.14
-4.62
3.62
-2.44
0.07
-0.76
0.29
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.804

> <PUBCHEM_SHAPE_VOLUME>
217.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$