44051706
  -OEChem-04192422303D

 59 63  0     0  0  0  0  0  0999 V2000
    3.1358   -2.9019   -1.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    0.7780    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -2.0545   -2.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -2.6344   -0.7185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -1.6751   -1.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    2.2376   -0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -0.8871    0.7408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -3.0998   -1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -2.2840    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -2.0629   -2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -1.2436    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    2.6537   -1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    3.9332   -2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    3.1616    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    4.1505   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -2.6078   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -2.1823    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.3042   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    1.1265    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -1.6942   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    3.1862    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    5.1816   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -2.9740    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473   -0.8400    1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -2.1248    2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828   -1.2422   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    4.2224    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    5.2134    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    0.1007   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -2.1567    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119    0.5293    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -1.7284    1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209   -0.3853    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -3.3088   -2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -4.0414   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -3.2083    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -1.9130    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -1.1498   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -2.4496   -3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -1.0504    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.2965   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    1.8461   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    2.8183   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    3.7867   -2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    4.7692   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    0.8794   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -0.0592   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    2.4368    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    5.9481   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -4.0459    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    0.0962    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -2.4168    3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    4.2602    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    6.0105    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    0.8219   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -3.2053    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915    1.5752    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792   -2.4404    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9193   -0.0517    2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44051706

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
110
21
105
133
101
70
135
144
78
176
92
74
115
127
85
62
86
136
63
118
107
172
142
60
146
77
131
153
123
45
18
102
178
173
97
2
58
40
120
119
108
145
81
82
113
171
192
124
93
55
117
88
59
112
33
80
19
147
52
175
185
53
24
161
73
10
190
96
182
148
166
90
25
98
138
151
169
69
188
170
109
72
51
66
157
68
49
30
9
4
154
181
14
95
159
29
121
15
139
38
13
184
156
150
143
61
134
177
76
116
122
128
168
39
26
141
84
149
44
179
46
31
187
129
36
20
43
8
12
35
191
94
130
64
155
47
11
162
42
186
75
152
41
158
7
48
180
67
103
164
99
183
126
79
5
83
32
140
3
57
89
50
71
87
100
6
114
106
174
104
132
165
111
16
22
65
34
125
189
27
37
23
91
163
17
28
137
54
56
160
167

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.57
10 0.3
11 0.3
12 0.3
13 0.14
14 0.12
15 -0.14
16 0.71
17 -0.24
18 0.32
19 0.57
2 -0.57
20 0.54
21 -0.15
22 -0.15
23 -0.15
24 -0.3
25 -0.15
26 0.09
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.66
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.48
7 0.05
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 7 cation
5 6 12 13 14 15 rings
5 7 17 23 24 25 rings
6 14 15 21 22 27 28 rings
6 26 29 30 31 32 33 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
02A02CFA00000001

> <PUBCHEM_MMFF94_ENERGY>
94.3481

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17468449553100639314
10316853 100 17331404168814902305
11059048 146 17258226687855845637
11421498 54 18189638067871086790
11991303 11 17254845170247274654
12156800 1 17838364907227359780
12422481 6 18058435518165232146
12788726 201 18336268925396658570
13165054 301 17843367819047594234
13561361 72 17907585726747734961
13583140 156 17895740902878430735
13965767 371 17845068750177042522
150020 26 18411702132023041993
151778 21 18048888686460665053
15276724 80 18343581816700508094
19319366 153 17829902283824332077
20465049 17 17906762514492104028
20739085 24 18411982489922847858
20764821 26 18340765953708606341
21772528 278 16965791783982962989
21860390 5 18338526325505228379
238918 7 17697024852092597101
373842 8 18338805499107650737
474144 1 18268440199129345625
50150288 127 14951138705315125057
508706 21 17835802993278431033
5252454 2 17469039320608453541
550186 83 18270977811578215340
6086070 43 18115846599846541871
86090 222 16829538636041284477

> <PUBCHEM_SHAPE_MULTIPOLES>
641.59
8.9
7.43
2.31
8.6
11.79
0.21
-8.17
-5.41
-2.32
1.77
-0.18
-1.25
-1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1400.776

> <PUBCHEM_SHAPE_VOLUME>
347.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$