146152584
  -OEChem-06142410143D

 42 43  0     0  0  0  0  0  0999 V2000
   -3.4877    3.4072   -0.5093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -2.3826   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    2.6116    1.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -1.0560    1.4744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -0.9514    0.5456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795    1.5726   -0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -0.2789    0.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.0576    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    1.4291    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178   -0.0674   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    2.2152    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.0122    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    1.8279    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.1420   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889    1.0629    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -2.8781    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    1.6943   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.0209   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548   -0.2670   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218    0.8973   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -0.4872   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -4.1853    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -3.0710   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.3682    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    1.9932    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    0.7115   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.0216   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    2.3219   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    3.2212    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    0.9711    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -0.7681    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    0.8951   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -2.2126    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -4.9193    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -4.0259    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -4.6140    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -3.7387   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -3.4954   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -2.1217   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530    1.3398   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -1.1229   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399   -0.3779   -2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  3  0  0  0  0
 15 17  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152584

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.09
11 0.3
12 0.2
13 0.54
14 -0.2
15 0.4
16 0.28
17 0.18
18 0.39
19 -0.18
2 -0.36
20 -0.15
21 -0.15
3 -0.57
32 0.37
4 -0.21
40 0.15
41 0.15
42 0.18
5 -0.21
6 -0.73
7 -0.62
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 19 hydrophobe
1 3 acceptor
1 6 donor
3 16 22 23 hydrophobe
6 7 15 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
08B61C8800000001

> <PUBCHEM_MMFF94_ENERGY>
43.4551

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703219633705366184
10616163 171 18410851075072294499
10759866 29 18114455648564195490
12011746 2 18342733009616135967
12553582 1 18338223951359651763
12645989 146 18057605580123204334
12788726 201 18129658591282658553
12821665 9 18190753123154117220
13402501 40 18202286904949058422
13785724 45 17615135812022948243
13941206 138 18188209797233199018
14117953 113 17760068641110659460
14251757 5 18410577305504257262
14289585 56 17095520661293847740
14931854 50 18337096909076223079
15415430 112 18408882945074137698
15880784 105 16199857466503920516
16752209 62 18339347596593409985
167882 2 17687455768437692597
17492 54 18188195538442169351
19591789 44 18336816611669520235
20511986 3 17749933497872002160
20681677 155 18411419479750323888
20775438 99 16547447370426701375
20905425 154 17906735056956058471
21267235 1 18411704317965670679
21634736 98 18191584353527503256
221490 88 18194120952548824344
22393880 68 18408316705524336440
23379529 103 18124886904503361510
23466295 7 18118696636600579587
23559900 14 18270953648287919376
238078 22 18411139155977816352
2838139 119 15936415555101131636
4058900 60 18046065956565279241
4280585 95 18408600379788066324
484989 97 18191015910854957095
5265222 85 18410014325222834149
6823239 73 18270954760778823168
9709674 26 18196080269258025081

> <PUBCHEM_SHAPE_MULTIPOLES>
443.54
11.89
4.16
1.14
21.91
2.83
-0.04
-0.89
5.5
-5.84
-0.63
0.79
0.11
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.398

> <PUBCHEM_SHAPE_VOLUME>
258

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
