146152928
  -OEChem-06142410163D

 43 45  0     0  0  0  0  0  0999 V2000
    0.8823    2.7972   -1.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -1.3059   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    1.0567    1.1717 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    0.9051    2.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332    0.6887   -0.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.0937    0.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4608    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    1.3215   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -1.0065    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -2.6814    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -2.6104    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -1.3470    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907   -0.5494    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    1.2920    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540    0.6962   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.5482   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    1.9688   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   -1.3670   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    2.8009   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    2.1535   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -2.8173   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -4.0020   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    1.0078   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    2.3599   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -1.3607    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -1.5514    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -2.9922    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -3.2928   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134   -2.4857    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575   -3.5194    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844   -0.8393    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293   -1.6083    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    0.2647    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    1.6376    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.9151   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    2.5670   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    1.7130   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7260   -1.0101   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596   -0.8612   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    3.7311   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    3.0627    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    1.5248    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -5.0530   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  3  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152928

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.26
12 0.18
13 0.01
14 0.06
15 0.05
16 -0.3
17 0.18
18 0.2
19 0.3
2 0.05
20 0.57
21 -0.2
22 -0.18
3 -0.21
35 0.15
4 -0.21
42 0.37
43 0.18
5 -0.57
6 -0.73
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 22 hydrophobe
1 6 donor
3 2 5 13 cation
5 2 10 11 12 13 rings
5 2 5 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B61DE000000003

> <PUBCHEM_MMFF94_ENERGY>
27.106

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.742

> <PUBCHEM_SHAPE_FINGERPRINT>
10669705 162 18336256921617648943
11089746 13 9151179735922038472
11315621 136 18334303063405270572
11370993 144 17988639662284133665
11796584 16 18114168736005965377
12422481 6 18270979955151875017
12596602 18 16271364248118636755
12633257 1 15913324706272339804
13255334 9 18410291372509515030
13551218 46 18341614828367021095
1361 87 18196659492969567406
13911882 115 18341608222833771088
14420673 8 18338244747855302639
14866123 147 18053390894661297081
14950920 106 16917064460279816498
15342816 4 17749379357028490688
15352361 1 18261386810451536625
15510800 12 18410283697092234014
15537594 2 17988925621549151180
15927050 60 17041198512099133868
17909252 39 18341621374024229098
17913733 40 17345447415599106650
1813 80 17530682125675332829
193927 3 18187928417093453921
20403669 9 18188205506887125259
21315759 227 18114169882577389682
21315763 87 18059005219717175539
23379529 103 18408047311762790543
23424784 1240 18340771455709495690
23559900 14 18268982099596183716
2838139 119 9583249309766757713
3004659 81 17968094261069382540
3089732 80 18411985728376005926
316301 35 18266173942798789098
3737641 26 18343585131576223978
4073 2 18341326683454072312
5104073 3 18200587000175238832
5365585 94 18335708217078847803
54583773 228 18335991896866906838
5486654 36 17700136500459593664
56633871 153 18342181115642432927
613672 6 18336247012078206805
6371380 46 17694500347520749472
6823239 73 18340204086313724746
8863177 126 18270964536346090422
9709674 26 18340760451797386116

> <PUBCHEM_SHAPE_MULTIPOLES>
421.98
14.45
4.28
1.33
2.38
2.18
-0.22
11.93
-2.33
1.85
1.16
0.97
0.05
4.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.294

> <PUBCHEM_SHAPE_VOLUME>
243

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
