56377198
  -OEChem-04182407293D

 53 54  0     1  0  0  0  0  0999 V2000
    3.3597    1.5425   -2.5841 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    1.1860    1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -3.3350    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    2.0486    0.4046 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7888   -1.9682   -1.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    1.5566   -0.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.0841   -0.4709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6515    0.8753   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    0.9899   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    2.2424    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    2.9541   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -1.1194   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    2.7570    0.4300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5342    3.9366    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    1.7428    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -3.0256   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852   -3.7735    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    0.7002   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -2.8161    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -4.9423    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    0.6118   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -0.0674    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -0.2444   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -0.9236    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912   -1.0122    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -0.2820    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    0.1893   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    1.1786   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    0.4508   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614    1.2828   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455    2.9236   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4192    1.9677    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    3.3590   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    3.8019    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.7994   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -1.6967   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    3.1489   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    3.6621    2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    4.2896    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    4.7910    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   -1.8093   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -4.1724   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    2.0855   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -2.0595   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -3.3575    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -2.2899    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -5.6383    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -5.5000    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -4.5969    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.0635    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   -0.3256   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -1.5228    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -1.6793    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  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 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  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 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56377198

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
115
128
48
14
33
38
19
15
73
79
82
41
66
17
13
51
89
107
88
123
49
113
133
121
122
32
75
5
114
108
81
36
112
21
64
42
58
130
46
109
85
59
98
16
65
90
72
71
110
96
117
39
80
118
23
52
55
103
20
91
26
7
93
70
134
94
74
10
50
97
132
100
35
127
95
135
77
24
131
126
31
120
25
22
83
92
102
78
53
86
56
84
60
61
105
47
69
99
45
63
12
37
125
106
11
28
119
101
4
111
34
44
43
9
124
62
104
87
29
3
57
116
68
67
129
54
76
6
18
27
8
30
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
11 0.27
12 0.3
13 0.33
15 0.57
16 0.57
17 0.06
18 0.12
2 -0.57
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
4 -0.81
41 0.37
43 0.37
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.55
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
035C3F6E00000001

> <PUBCHEM_MMFF94_ENERGY>
50.6845

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 15260237811771277997
12363563 72 17917704764170444020
12553582 1 18342741857296394004
12712778 12 18265872788102548122
12788726 201 18264502856190064542
13726171 33 17983328033543683332
13941206 138 18263653861467535470
14117953 113 15315191059250893388
14251740 79 18129107732004903966
14251757 5 18265626540162703782
14289585 56 17315925360625807166
14363568 33 16749332063140043514
14932701 244 17471331759782813940
15322534 239 18267591191343151438
16719943 64 18338510838143478418
16752209 62 18340481166953303040
167882 2 17472693629530115229
17859628 97 18338793408441733833
18785283 64 16540756287904715609
19591789 44 18411694388122653771
20600515 1 18271509953779312168
20775438 99 16760242457030690903
21792965 302 17473574785014898188
3298306 158 18267294340620183269
338550 245 18193557757777024774
3737641 26 17616268304075666567
5282940 2 17906733596619906371
5309563 4 17186155916668453311
57091435 65 17834956365262412267
574716 61 17676774253138473012
6287921 2 17548689686665490139
9709674 26 18128242579156672837

> <PUBCHEM_SHAPE_MULTIPOLES>
489.68
8.32
5.68
1.59
5.36
6.03
0.45
-1.93
2.61
-4.69
-2.04
1.19
-0.69
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.827

> <PUBCHEM_SHAPE_VOLUME>
284.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$