154884284
  -OEChem-06142410183D

 43 45  0     1  0  0  0  0  0999 V2000
   -4.4479    0.5458   -0.7744 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383   -2.4131   -0.9381 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364    0.5931   -2.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620    0.6218    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    0.7316    2.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    0.0324    0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    2.2001   -1.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    2.3603   -0.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    1.6967   -0.1275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8575   -0.1272    1.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6412    1.2013    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -1.2301    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -0.9979   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.1200   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.0192    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    3.0862    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    0.5590    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -0.1427   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    0.4530    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -2.6340    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -3.3893   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536   -0.5758    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969   -1.8391   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253   -2.8711   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    1.7388   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.4321    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    1.0748    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    1.9754    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    1.9928    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    0.3339    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -0.1262   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380    3.0949    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    3.4262   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    3.8130    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    1.2585   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -0.4236   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -0.0165   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739   -0.9428   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -3.0686    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -4.4663   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158    0.2047    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -0.6952    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939   -3.7866   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  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
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  3  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884284

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
164
3
42
25
169
122
152
85
92
166
20
104
142
58
148
95
154
74
101
55
133
119
61
77
126
54
76
31
44
105
106
23
40
100
21
48
161
89
134
78
137
27
12
116
167
110
124
32
162
24
6
131
18
129
16
34
45
82
103
39
57
9
97
43
29
88
8
79
59
83
117
107
69
7
60
14
150
121
37
11
138
155
38
109
5
153
174
158
112
140
118
149
157
22
171
15
120
2
17
87
102
160
86
35
111
52
49
141
173
93
75
62
130
71
156
151
26
70
113
81
127
64
163
66
84
13
170
99
36
73
91
46
143
67
147
98
159
80
114
146
50
132
115
33
168
68
65
90
19
63
96
135
172
145
10
30
51
125
56
47
4
139
108
72
94
28
123
41
128
165
144
53
136

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.26
10 0.48
12 -0.18
13 -0.02
14 0.23
15 0.09
17 0.06
18 0.09
19 0.57
2 -0.08
20 -0.15
21 -0.11
22 0.2
23 -0.2
24 -0.18
3 -0.65
31 0.37
39 0.15
4 -0.65
40 0.15
43 0.18
5 -0.57
6 -0.73
7 -0.21
8 -0.21
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 2 12 13 20 21 rings
6 1 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
093B58BC00000001

> <PUBCHEM_MMFF94_ENERGY>
23.6645

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 14057300657468412290
10595046 47 18337677541673875588
11405975 8 18408046208515507608
11796584 16 18342459244765513562
12107183 9 18265903449889781360
12616971 3 18340221725596450416
13167823 11 18336549399804394146
13761468 95 17606391056396131165
13782708 43 17559952302602911671
14289585 56 17241038808741838286
14347332 77 18340768255531566155
146900 427 9583225129643953500
14910302 57 18411127061212754152
15003188 33 18335706070096203732
15183329 4 18114463358325526850
17844677 252 18334864964906818244
17857418 61 18343303669690234330
1813 80 14836414652660612944
18222031 100 15554457322692175848
19958102 18 18334566984297228759
20693207 138 17917141831697851561
21304303 282 17127905547254727033
21315764 119 18409444756840249972
22393880 68 18260823821917418826
23198884 109 18409729556364572173
23559900 14 18271795869540645464
23572383 38 17917152698202571638
249057 3 18335986359366606548
25122255 55 17988650675113004646
255183 451 17328583333907689383
3004659 81 18409165511510891266
44062 13 18412548712625524162
5085150 59 17988635247327136086
5104073 3 17632024117314058290
531348 171 18409451345219835811
559249 180 18270680861955695010
59755656 520 18341900667346957617
633830 44 16877946083311418544
6437827 68 18413670210333761510
7237137 82 18263078989174978197

> <PUBCHEM_SHAPE_MULTIPOLES>
469.06
16.66
3.48
1.32
25.82
1.55
0
5.88
5.07
-0.88
0.47
-0.69
-0.34
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.148

> <PUBCHEM_SHAPE_VOLUME>
274.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
