53383496
  -OEChem-04232418093D

 50 54  0     1  0  0  0  0  0999 V2000
    1.1028    1.5413    4.7125 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -1.3947    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -3.1759    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    0.8511    0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    1.1227   -0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -0.4661    0.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -0.0187   -1.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    1.3009    0.9370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3996    1.0914    2.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    0.6228    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    1.7871   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.8150    2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -0.4996    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    1.3198   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    0.3017   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -0.6820    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -0.8795   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    3.1504   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    2.2149   -2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    0.3343   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -1.7017    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -2.2778   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    4.0326   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    3.5651   -2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330   -0.6882   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6171   -1.6892   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -2.8843   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -0.0826    4.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -4.2421   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -4.3686   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    2.3646    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    0.0226    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    1.4649    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.4994    2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    2.8930    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    1.9490   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    3.6077   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    1.8598   -2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    1.1122   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -2.4837    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    5.0852   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    4.2490   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5764   -0.7035   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3705   -2.4708   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -2.4134   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.8265    4.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -0.0354    4.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -0.4017    5.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -5.0300   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -5.1952    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383496

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
27
88
91
68
56
67
99
58
66
72
42
95
17
43
98
96
40
37
41
45
39
60
92
90
5
44
100
15
14
10
16
81
21
85
59
53
76
73
46
69
89
74
19
9
26
84
30
77
33
51
79
35
23
57
34
62
55
65
22
70
94
83
31
25
52
11
64
87
49
97
82
8
54
86
78
36
13
29
50
32
80
4
93
7
3
24
20
71
38
48
63
18
6
12
2
75
28
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.46
10 0.01
11 0.12
12 0.23
13 0.63
14 0.18
15 -0.15
16 0.23
17 0.53
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.05
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.23
29 -0.15
3 -0.28
30 -0.01
36 0.27
37 0.15
38 0.15
39 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
49 0.15
5 0.03
50 0.15
6 -0.57
7 -0.63
8 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 5 donor
1 7 acceptor
3 5 6 10 cation
5 3 22 27 29 30 rings
5 5 6 10 15 16 rings
6 11 14 18 19 23 24 rings
6 15 16 20 21 25 26 rings
6 4 7 11 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
032E914800000001

> <PUBCHEM_MMFF94_ENERGY>
69.9501

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.978

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 18339657688673717085
10764073 3 17692198103209905651
11552529 35 17196855870293916878
11578080 2 17985529066791111200
11582403 64 17316756895805740608
11720765 8 18337097956916458973
11763715 3 17416987048965164514
12156800 1 17104777277462217664
12160290 23 16052969099802923753
12788726 201 17249210198507292998
13009979 54 17843983445788910686
13911987 19 17829922032152674524
14068700 675 18127974101009670870
14674994 50 17550390635364055420
14844126 61 16961554841763476298
15878777 1 13377739442736410608
15968369 26 18122320623079277895
19315092 285 18059293150652139602
19319366 153 18127696139120809207
20505436 4 16978215960117746848
23419403 2 17338675351078579440
23559900 14 18337378384485385039
238 59 18116451399401580780
25222932 49 16698896198301659559
376196 1 17533783972536946413
4280585 95 18117552921206335654
44802255 64 17176057921044610436
46194498 28 18187079581601103319
6669772 16 17486476372966900928

> <PUBCHEM_SHAPE_MULTIPOLES>
589.57
8.73
5.03
3.77
17.14
3.43
6.79
6.01
-5.58
-8.13
-2.43
-3.58
-3.75
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1294.169

> <PUBCHEM_SHAPE_VOLUME>
320.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$