146152978
  -OEChem-06142410173D

 52 55  0     0  0  0  0  0  0999 V2000
    1.5377   -1.8438   -1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    0.8127    0.3858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -0.3614   -0.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    0.9850   -2.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    1.8733   -1.9011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385    0.2401   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    1.8315    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.4145    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -0.1909    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    0.7355   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7659    1.4640   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6552    2.5106   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    0.9422    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -0.9565    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.9437    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -1.1349   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809   -0.2648   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    0.2723   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    0.9153    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -0.7572   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -2.2483    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -2.4204   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -2.9746   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601   -0.1829    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    0.0278    1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880    0.1962    2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314   -0.3010   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7608   -0.4359   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679    1.3825    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291    2.5408    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441    0.2947    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -0.8694    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    1.2374   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837    1.8353   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163    3.3889   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    2.8424    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    1.7361    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.0680    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    1.7427   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    1.0821    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.1737   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -0.5769   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    0.5220    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    1.1813   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    0.9348    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203    1.8939    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -2.7079    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -3.0100   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -3.9801   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722   -0.2067   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.1651    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    0.3458    3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 21  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  3  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152978

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
103
91
80
85
152
84
106
18
33
141
61
65
32
75
162
56
98
155
105
88
126
153
97
169
82
137
164
172
101
93
159
142
104
44
168
128
79
96
171
53
150
68
42
167
38
24
173
160
180
60
90
43
157
12
47
9
138
147
119
74
70
116
165
100
131
144
111
78
163
45
14
20
166
39
66
113
107
110
108
17
102
149
99
161
176
51
15
145
117
124
125
25
122
158
71
41
140
178
3
73
16
114
69
34
7
121
154
133
5
23
89
55
86
26
63
50
72
76
92
31
22
54
40
127
130
58
8
170
29
135
19
146
151
57
77
30
27
136
112
115
148
59
6
49
179
95
120
37
109
46
156
118
132
2
36
52
11
177
64
21
129
143
13
134
174
139
83
175
67
4
81
48
123
28
35
94
10
87

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.23
13 0.14
14 -0.14
15 0.3
16 0.12
17 0.09
18 0.06
19 0.09
2 -0.81
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 0.2
25 -0.2
26 -0.18
3 -0.48
4 -0.21
47 0.15
48 0.15
49 0.15
5 -0.21
52 0.18
6 0.27
7 0.27
8 -0.14
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 26 hydrophobe
5 2 6 7 11 12 rings
5 3 8 13 15 16 rings
6 8 14 16 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B61E1200000001

> <PUBCHEM_MMFF94_ENERGY>
56.7547

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.532

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18334575724450077622
10577160 103 16414050067105014035
10577160 183 18189033374787428971
10692045 39 15791735187187242144
10906281 52 17986695717721327153
11101153 10 14333410064210553435
11135609 187 13686296868381369788
11146346 60 18187079598870792184
11475781 23 18060703870771936756
12236239 1 18041000687016441514
12422481 6 17167867495314127293
12616971 3 17895192246955218646
12838862 33 18339916027474194913
13914758 101 17821726109354149008
14347424 109 17385442142401387100
15131766 46 17098077197427107156
15183329 4 18335991908137539468
1577012 14 18041283257499761854
18608769 82 18341058519082321203
20281389 69 18260274078772076701
20511986 3 18336262426910621014
20554085 129 17988913458291939914
20609170 114 16268793607983691254
21130935 74 16153717560814482864
21150785 3 13398627264523903520
21196832 93 12894771688735059501
21814621 53 16515693263841255264
21859007 373 17969781865272683949
23081809 10 17749393727783023070
23522609 53 17459773547453679012
23559900 14 17917436466100727728
23569914 152 16264637114205886877
24771293 8 17275105033493498920
249057 25 17314242231572726271
2748736 6 18411141329152354821
2838139 119 18113336406109947509
34934 24 18408328774298042171
4015057 19 15913048759145587819
445580 167 13973959917818276568
44880568 143 16128384726848089513
5104073 3 17968380177521857610
5470011 282 14261350241485693277
59755656 520 16515406282989881561
6371009 1 18343586226561510144

> <PUBCHEM_SHAPE_MULTIPOLES>
509.27
21.56
2.4
1.74
19.21
1.08
-0.23
-12.49
-5.82
-4.17
0.43
4.08
-0.6
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1074.661

> <PUBCHEM_SHAPE_VOLUME>
288.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
