67602789
  -OEChem-04182421593D

 48 51  0     1  0  0  0  0  0999 V2000
    4.2455    3.7704    0.2503 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -0.8134   -1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    0.8908   -0.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.5007    0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -3.4970   -0.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -0.2090    2.4632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    1.0252    2.8177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.1034    0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9539   -2.1165   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -2.9219    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -3.8223   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.2833   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.6414    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.2870    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    1.2763    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.5583   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    0.5747    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -0.7518   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    2.5447   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    1.8266   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    0.9517    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.3589   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    2.8198   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    0.6090    3.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    0.4938   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -1.6844   -2.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    2.0829   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -1.1207    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174   -1.8957   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -2.0470   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -3.1609    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -3.1373    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -4.8683    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879   -3.7359   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -3.5897    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    1.0623    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -0.1984   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -1.4125   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.0412   -3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    1.6183    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    3.8035   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.9758    4.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -1.9471   -3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -2.6211   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -1.1830   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    2.2623   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    1.9727   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746    2.9384   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  2  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67602789

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
32
46
65
23
41
59
53
17
5
44
66
39
15
33
25
40
57
3
60
68
18
20
12
58
24
43
13
34
52
48
69
19
70
26
50
9
28
49
56
16
27
54
7
8
38
4
61
62
14
6
45
47
42
55
64
51
29
30
67
1
35
21
36
31
63
10
37
22
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.37
11 0.27
12 -0.14
13 0.41
15 -0.15
16 -0.15
17 0.31
18 -0.15
19 0.18
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.47
25 0.08
26 0.28
27 0.28
3 -0.36
35 0.36
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.84
40 0.15
41 0.15
42 0.15
5 -0.9
6 -0.62
7 -0.62
8 0.51
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
3 4 6 13 cation
3 6 7 24 cation
6 12 15 16 19 20 23 rings
6 14 17 18 21 22 25 rings
6 4 5 8 9 10 11 rings
6 6 7 13 14 17 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0407896500000002

> <PUBCHEM_MMFF94_ENERGY>
110.299

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.925

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16819468583052337244
10764073 3 13556190514836913344
11221954 11 17313964041607621629
11421498 54 17840846783886109935
11582403 64 17171489359340086660
11640471 11 18272381883441955212
11725454 13 17168972542769339011
121448 382 17912932965510545892
12156800 1 16462154993373216132
12160290 23 17256845663086880274
12166972 35 17985538958369039575
12633257 1 15574992939491495493
12788726 201 16773248309723879753
13134695 92 18046646520358890574
13761468 95 16670553008619786732
14115302 16 17917139490882483599
16752209 62 17058078901617908435
17492 54 15840423898891856800
17980427 23 18120056620782937706
1813 80 17909277875227824030
18981168 100 17828523397801042736
19319366 153 18272082846756207559
19765921 60 18201168761678954778
19930381 70 18188783854467328549
21304303 282 17910375510159905430
21475661 188 17385722470184155445
22907989 373 17403759125113665500
238 59 18189638114629754210
25222932 49 16627390494496978559
266924 78 18193870121742017971
350125 39 17760411977066193882
4409770 3 17478047619991941642
469060 322 17542811027562387107
474 4 18408887347410341290
495365 180 18261402151848001060
5895379 119 17252526467537577013
9981440 41 18194680604088506640

> <PUBCHEM_SHAPE_MULTIPOLES>
525.85
7.6
4
2.65
4.76
1.84
0.91
-6.38
-3.17
-4.98
-1.01
1.4
-0.46
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1137.451

> <PUBCHEM_SHAPE_VOLUME>
289.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$