146152602
  -OEChem-06142410153D

 45 48  0     1  0  0  0  0  0999 V2000
    6.4006   -1.5192    1.7579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    0.9376   -2.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.1720    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -1.0108    1.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -2.1640   -1.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5479   -2.8127   -0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    0.8482    0.3119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1402    0.3841    1.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7347    1.7663    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    1.1762   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    0.3059   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    0.2325    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    1.8359   -1.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    0.3829   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -0.2894    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -1.3707    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -0.1399   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -0.7983    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -1.0534   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.4045   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243   -0.7281   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -0.4804    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    0.7477   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488    1.6293   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2607    2.3527    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -0.3167    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    2.6262    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    1.9623    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    1.8446   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    0.2461   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.1181   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    2.7492   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -0.3592    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -1.7082    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -2.4442    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -0.8471    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -0.0829   -2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -1.5926   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    0.0102   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924   -1.1242   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086   -0.1634    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154   -1.0097    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169    0.4336   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    1.3098   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9809    2.9943    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  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  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  3  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152602

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.09
11 -0.03
12 0.63
13 0.28
14 0.08
15 -0.15
16 0.3
17 -0.15
18 0.18
19 0.09
2 -0.36
20 0.23
21 -0.15
22 0.09
23 0.2
24 -0.2
25 -0.18
26 0.1
27 0.1
28 0.1
3 -0.57
33 0.15
34 0.37
37 0.15
4 -0.73
40 0.15
45 0.18
5 -0.21
6 -0.21
7 -0.06
8 -0.1
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 donor
6 11 14 15 17 18 21 rings
6 2 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61C9A00000001

> <PUBCHEM_MMFF94_ENERGY>
48.0874

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 13901906696152085605
10591671 39 11602827878019045531
10613725 11 18259704492951550307
10670039 82 18410289178372629325
11135609 201 11386950946528006566
11545043 162 18201999984459984423
11578080 2 18263641930623711796
11796584 16 18202282515302577470
11828532 37 18129940213305991789
12363563 72 17560255737398935226
12730499 353 14129058101974669512
13383665 225 12975614389653843658
13782708 43 17630327682869506087
14251751 18 18059857302526425967
14251752 14 18410856551551008595
14294032 229 18121790430393498361
1454969 45 14908177573598370824
14848160 23 16989128672793853630
14848178 5 16845581945209379335
15052358 14 18060423487101774421
15081414 286 16081655581530394084
15183329 4 17822006518920696014
15328829 1 18188487952394810673
15475509 8 17894917269868160638
19377110 9 11312059841878437819
21315764 119 18342183219796203903
21458453 9 13470106532737027110
221357 26 16877932867253950550
22224240 67 13758065308405214586
22393880 68 18059849602156725935
23559900 14 17846490469955394025
23572383 38 16630531747424790775
3004659 81 18272375316853619486
3009799 131 17131832045390534993
339767 52 16630528431625648487
3459 83 17749105565299489750
3610482 184 17896622702861055277
392239 28 12463578369822699390
4098825 35 17241058694134534514
437795 163 12678019459925297269
44062 13 18131069389919856215
57724786 102 16661222445349698349
59755656 215 18131070381692966679
6004065 56 14764050290715066243
613672 6 16630535033079767143
7808743 9 12396579684660733558
8988823 20 14261629534212439818

> <PUBCHEM_SHAPE_MULTIPOLES>
489.68
17.75
2.23
2
14.94
0.22
-0.1
0.64
-1.54
2.38
-0.45
-1.14
-0.24
-3.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.436

> <PUBCHEM_SHAPE_VOLUME>
277.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
