15036415
  -OEChem-10101916023D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.4091   -0.4105   -2.6373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    2.3470    0.2110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -3.4986   -0.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    0.1353    0.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    1.2903    0.9226 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    1.5823   -0.6362 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -1.5943    0.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7022   -1.1269    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465   -0.6101    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -2.9941    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -0.0258   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -0.2803    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    0.8889   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    0.6342    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.2992   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    1.2188    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    2.1448    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -1.7544   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.9951    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.8695    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.6979    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -2.9689    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -0.7213    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    1.3459   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.8819    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -0.5100   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -3.5492   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    3.2110    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15036415

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.28
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.04
16 0.18
17 0.37
2 -0.18
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
3 -0.68
4 0.31
5 -0.71
6 -0.57
7 0.14
8 0.26
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 3 donor
3 4 6 15 cation
3 5 6 17 cation
5 4 5 6 15 17 rings
6 9 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00E56FFF00000001

> <PUBCHEM_MMFF94_ENERGY>
33.2173

> <PUBCHEM_FEATURE_SELFOVERLAP>
33.217

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18338795740086827164
12633257 1 17532367569673978041
128993 33 18187651370286229540
14142880 1 17970900291952527940
14386348 128 18186805811510923444
14817 1 11991143258462442119
15309172 13 18259983781731943477
15422964 175 8862944969886449976
15775835 57 18272367555399751292
15906896 17 18200589332004837527
16945 1 18048868603072094287
17134986 127 18409732833171125504
18981168 100 18198052771780419864
20645476 183 17917135114289405039
21041028 32 17471848109060900130
21524375 3 18335699425228052018
22892500 29 17974008349689668853
23175994 123 17757275873123771874
23419403 2 17177771767271644930
23598291 2 17698703836492168663
25 1 18410857616502600208
298252 57 17418093187241856510
3060560 45 18268710498194983054
31174 14 17607522432391050003
3286 77 17680426641829334515
430814 3 18272367538203674610
474 4 18338234834991863809
549884 4 17988918994246217472
6338986 31 9367345937702325777
7364860 26 18049445838071073739
74978 22 18339637949425692704
81228 2 17829327235016220114
8272917 22 18123755249313526865
9981440 41 17127295615270583488
9999458 23 18264779748526042311

> <PUBCHEM_SHAPE_MULTIPOLES>
332.78
5.27
2.97
1.59
1.16
2.16
-1.01
-5.21
0.45
-0.62
0.33
0.43
0.17
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.567

> <PUBCHEM_SHAPE_VOLUME>
194.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$