5283120
  -OEChem-06042102453D

 65 65  0     1  0  0  0  0  0999 V2000
    5.0727   -0.9167   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    1.5869    2.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    4.5079    1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -1.8696    1.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -0.8083    2.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -1.1100    0.9883 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -0.6932   -0.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8962    0.7883    0.2534 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1307   -1.2916    0.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5578   -0.6704    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    0.6855    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.8720   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.4333    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -2.3227   -1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    2.5721    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    3.2205    0.6233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1280    3.4293   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -3.0514   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    2.1336   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -2.5049   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181    2.3496   -2.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -3.5893   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    1.0507   -3.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -3.0813    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487    1.3215   -4.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -1.9673    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    0.0237    1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.3542    3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -1.1757    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    1.3510   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099   -2.3846    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411   -1.2198    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -0.5565    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -0.3901   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -0.3579   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.9412    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -2.8005   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -1.3113   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    3.0736   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    2.6400    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    4.1561   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    3.8943   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -4.0893   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    1.4387   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    1.6435   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -2.1360   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   -1.6633   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    2.8748   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    3.0086   -3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -3.9637    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -4.4424   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    4.3752    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.5168   -3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    0.3953   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -3.9054    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -2.7455   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    0.3807   -4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    1.9494   -5.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    1.8282   -4.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -1.2855    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    0.4284    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    0.7788    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -1.1549    3.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    0.5149    3.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360   -1.0351    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 38  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 52  1  0  0  0  0
  4 26  2  0  0  0  0
  5 28  1  0  0  0  0
  5 65  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 60  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  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
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283120

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.06
11 0.45
12 0.14
13 -0.29
14 -0.29
15 -0.29
16 0.42
18 -0.29
2 -0.57
20 0.14
24 0.06
26 0.57
27 0.3
28 0.28
3 -0.68
36 0.15
37 0.15
38 0.4
39 0.15
4 -0.57
43 0.15
5 -0.68
52 0.4
6 -0.73
60 0.37
65 0.4
8 0.2
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 donor
4 17 19 21 23 hydrophobe
4 18 20 22 24 hydrophobe
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
00509D3000000001

> <PUBCHEM_MMFF94_ENERGY>
23.0253

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.976

> <PUBCHEM_SHAPE_FINGERPRINT>
12633257 1 18341064002737141379
13402501 40 18198362666223723690
13965767 371 18202006568486834394
14932701 244 15193275453311319546
15420108 30 17696198375900160024
20764821 26 18412261709851661751
21133410 90 16050655010331368759
21795232 40 17481956318845448953
35225 105 17678428940596593503
4409770 3 18409446947590368174
4742675 86 17988627597641481347

> <PUBCHEM_SHAPE_MULTIPOLES>
541.9
8.99
5.01
3.65
2.1
1.56
-1.49
-1.42
3.83
-1.9
-0.67
-6.15
0.47
4.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.19

> <PUBCHEM_SHAPE_VOLUME>
325.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
