73075946
  -OEChem-04262408153D

 48 51  0     1  0  0  0  0  0999 V2000
    1.9598   -0.7083   -1.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -0.4180    0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    1.9206   -0.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    1.3704    2.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431    0.6513   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -1.3974   -1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    4.0757   -0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -3.2995    0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -1.2145   -1.2603 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.9049    3.2358   -2.4644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -2.1803    0.8781 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2173   -3.1652    0.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2307   -0.7688    0.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6747   -2.6805   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    0.2798    1.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1295    0.1137    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -0.6277   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.7172    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.6701    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -0.7961   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -1.0166   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.4991    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.2314   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614   -0.4100   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    3.1581   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    0.6298    3.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3262    0.5925   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -2.2503    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -3.9119    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -4.0372    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -3.0250   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -3.1016   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    0.1214    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    1.8743    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    2.4466    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -1.3628   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185   -0.4962   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -0.8966   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -2.0584   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    0.9313    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    1.2504    4.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -0.2975    3.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    0.3982    4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    4.0834   -2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    2.4477   -3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039   -0.2716   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    0.5444   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123    1.5033   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  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>
73075946

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
78
37
54
80
88
86
33
55
60
63
91
34
41
25
22
66
89
16
1
92
74
7
43
83
82
61
10
12
47
3
20
87
44
51
58
76
90
38
46
75
6
57
19
71
40
21
31
77
79
36
48
69
42
35
45
24
70
29
15
85
50
30
4
8
49
67
84
73
5
26
53
62
13
9
68
11
81
28
72
56
64
59
52
39
17
27
32
65
14
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.26
10 -0.8
11 -0.04
12 -0.04
13 0.65
14 0.46
15 0.14
16 -0.14
17 0.1
18 0.28
19 0.08
2 -0.56
20 -0.15
21 0.28
22 -0.15
23 0.09
24 0.63
25 0.78
26 0.28
27 0.28
28 0.1
29 0.1
3 -0.43
30 0.36
36 0.15
4 -0.36
40 0.15
44 0.37
45 0.37
5 -0.43
6 -0.57
7 -0.57
8 -0.68
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
045B0CEA00000002

> <PUBCHEM_MMFF94_ENERGY>
114.7233

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.388

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 16882975352396700629
12166972 35 18272930488489372845
12293681 160 17558558147027445648
13009979 54 17701546112531095602
13134695 92 18040711433700847294
133893 2 18265923322139028752
13583140 156 18187374194972286931
13911987 19 17896909619883557254
14787075 74 17559654313175890954
14863182 85 17203327784465239159
15163728 17 17751940248094616525
15439362 3 18263364862188534316
16945 1 18057013896869480138
17492 54 18336001826044655574
17980427 26 16952225819954787184
1813 80 18196659492579092454
19765921 60 18054511579955245525
20691752 17 17980223910544646254
20715895 44 17841428130054708537
21756936 100 15580352135971540396
21860390 5 17604140544898457189
2255824 54 18410855481645436870
23419403 2 16907443591876429768
23559900 14 18410566289182272267
238 59 18261691357654710936
266924 78 18192461694912886377
2748010 2 15606219379195251790
3380486 145 17977679610567868704
394222 165 18265044911137815706
4409770 3 16968576288188996254
46194498 28 18259979367117558421
474 4 18336261357295121629
5845 1 17903094243323157868
81228 2 17321003936015326416
9999458 23 18335135427386987278

> <PUBCHEM_SHAPE_MULTIPOLES>
499.62
7.85
3.65
2.13
12.61
1.66
-1.76
-0.53
2.67
-4.73
1.69
0.35
1.3
-1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1081.869

> <PUBCHEM_SHAPE_VOLUME>
271.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$