46882949
  -OEChem-05072401573D

 48 50  0     1  0  0  0  0  0999 V2000
    6.2760   -1.4594    0.1775 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -2.2185   -1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    2.8283    0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    2.1643   -0.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    1.3580   -0.9569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    0.2266   -0.3945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4278    1.0444    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    1.2653   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    2.0782    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.5482   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    2.9771    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -0.8095    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -1.5320   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -0.9596    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -1.5952   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    2.1617   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.8955    2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -2.5311    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -2.6811    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    0.6841   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -0.0864   -1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    0.7915    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -0.7495   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    0.1285    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -0.6421   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    0.4060    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    1.5914   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.9000   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    0.7649   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.6128    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    2.6953    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.1491   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.0772   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    3.5977   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    3.6553    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978   -1.0388    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -2.2876   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -0.4256    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -1.4977   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -2.0221    3.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -3.1415   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    1.2011   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6736   -2.8431   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -3.4111    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.1790   -2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    1.3487    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681   -1.3466   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    0.2154    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 43  1  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 16  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46882949

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
151
117
136
10
38
112
52
100
39
24
138
132
108
130
147
116
14
140
121
141
17
78
92
129
54
135
118
63
85
70
41
144
114
82
75
53
123
56
146
31
101
119
59
33
91
72
40
107
44
133
134
50
79
109
148
80
105
51
81
29
76
48
88
65
73
37
93
47
27
74
99
143
89
25
34
152
9
94
95
131
71
13
104
102
145
87
46
32
127
84
90
115
58
22
98
142
137
97
61
62
153
35
16
128
67
49
21
30
42
28
64
106
15
18
20
69
12
23
120
57
77
126
36
150
60
124
26
45
2
66
103
139
86
19
55
113
149
110
6
68
83
11
4
96
8
122
125
7
111
43
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
11 0.3
12 -0.14
13 0.28
14 -0.15
15 -0.15
16 0.69
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.12
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.18
3 -0.57
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
42 0.37
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.55
6 0.14
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CB608500000001

> <PUBCHEM_MMFF94_ENERGY>
78.0572

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17912342515309687079
11513181 2 18123183499025818430
12035759 4 18340194220873799789
12166972 35 18040712601752753614
12363563 72 18341901822044437028
12403814 3 12319742440504306099
12788726 201 18339938085540042844
13140716 1 18339091470530057065
13583140 156 15267055905155790698
15209289 33 18338243673680975032
15420108 30 17838626557163214809
16752209 62 18113328704763690396
17349148 13 18259987071777223142
17909252 39 17044002266496586415
192875 21 18340486771827283999
19930381 70 18272367619992741231
20775438 99 17404274778719120007
20832881 197 18339359768805098413
20905425 154 18194116317862380622
21781051 124 17168423891654200875
22907989 373 17750537211117040869
23402539 116 18341890779467065718
23559900 14 18261678155985903340
3383291 50 18260827124774150434
35225 105 16443925979521640866
484989 97 17678462081023912875
57527585 103 17679052393828686243
59755656 215 18339638919661163999
6138700 20 18261386720014740654
9709674 26 18339644559080024992

> <PUBCHEM_SHAPE_MULTIPOLES>
494.66
9.52
3.23
1.71
10.57
0.54
0.23
-3.77
-2.56
-2.12
0.95
-0.67
-0.63
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.302

> <PUBCHEM_SHAPE_VOLUME>
277.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$