3006531
  -OEChem-09272321053D

 42 43  0     0  0  0  0  0  0999 V2000
   -3.0447   -0.9608   -1.1561 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -0.8888    1.2482 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    1.5329   -2.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650    1.7171    2.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    0.3573   -1.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.3797    1.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -4.0633    0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -4.1058   -0.2502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    0.4140   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.4448    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335    1.4843   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    1.5714    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    0.4041    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    0.3368   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    2.5380    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    2.5881   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -0.8233   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -0.7951    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -1.8723   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -1.8810    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    1.4576    1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    1.3534   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    2.5245    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    2.4790   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -3.0832    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -3.1092   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.4182    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -0.5331   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    3.3763   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    3.4712    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    1.4464    3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    1.2676   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043    3.3446    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    3.2701   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    2.3167   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    0.7802   -2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    2.5413    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.9920    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.4234   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.0902   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    1.1301    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.4244    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 25  3  0  0  0  0
  8 26  3  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 21  1  0  0  0  0
 13 27  1  0  0  0  0
 14 22  1  0  0  0  0
 14 28  1  0  0  0  0
 15 23  1  0  0  0  0
 15 29  1  0  0  0  0
 16 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3006531

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.2
10 0.1
11 0.1
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.2
18 0.2
19 0.06
2 -0.2
20 0.06
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.49
26 0.49
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
37 0.4
38 0.4
39 0.4
4 -0.9
40 0.4
41 0.4
42 0.4
5 -0.9
6 -0.9
7 -0.56
8 -0.56
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 cation
1 3 donor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
1 7 acceptor
1 8 acceptor
6 10 12 14 16 22 24 rings
6 9 11 13 15 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002DE04300000002

> <PUBCHEM_MMFF94_ENERGY>
114.6767

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.938

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 18410295817300994107
10937287 8 18411419526900076934
11370993 144 15358246109439780929
12173636 292 18268144438885920414
12390115 104 18338528528712233278
12422481 6 17749656420973438092
12788726 201 17613448052840790262
13590594 115 17690283712001285218
13828863 39 17024615470931568676
13878862 14 18047456839033301573
13965767 371 18114453496906444652
14251757 17 16630527357815304688
14713325 29 18192724563801769891
14790565 3 18410296912522234244
14848178 5 9727354580457438252
14848178 96 18412545383799061924
14950920 106 16081082684227655368
15163728 17 18337405927804621494
15342168 16 18336546032412637143
20567600 9 18270126699447384620
21033650 10 17987807444077882760
235170 7 15913042174670539820
23559900 14 18044943363693720315
283562 15 18121498217961390139
312425 83 16559033804826830524
3459 110 16877952684576049033
38570 142 17986695713041556217
469060 322 18192163796414006003
474 4 18268142059806165875
57724786 102 18122353380657525601
6034566 193 18188780559889997581
633830 44 18057892346762340791
7808743 9 18336834207422752588
9849439 229 18340764858571131577

> <PUBCHEM_SHAPE_MULTIPOLES>
512.88
11.52
4.38
1.8
0.44
4.06
-0.02
-12.88
-0.21
-0.12
0.09
-0.04
-1.21
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.204

> <PUBCHEM_SHAPE_VOLUME>
289.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$