154880954
  -OEChem-06142410183D

 44 46  0     0  0  0  0  0  0999 V2000
   -3.6345   -2.3091   -1.0115 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    0.9875   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -3.6061   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529   -1.9674   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.0055    0.5663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    0.0122   -0.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212    1.2269   -1.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    1.9702   -0.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -1.2295    1.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    2.1724    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    3.0050   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    3.5432    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    0.9788    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    1.4180   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    0.7035   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    1.3634    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.7205   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    0.9141    1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.3652    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -1.0482    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -0.2249    2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -1.6994   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -2.2619   -1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433   -2.7316    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748   -3.5780    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    2.7086   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    3.4733   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    4.3618    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    3.6238    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    2.3331    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    2.3878    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    0.8051    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -0.2988   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    1.2691   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    1.6925    2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -0.4938    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -0.0609    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -0.3663    3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.0379   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -1.5725   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -3.0785   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -2.3998   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -1.3076   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -4.3286    2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  3  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154880954

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.2
10 0.18
11 -0.2
12 -0.2
13 0.28
14 0.57
15 0.23
16 0.06
17 0.09
18 -0.15
19 0.09
2 -0.57
20 0.61
21 0.16
22 0.2
23 0.11
24 -0.2
25 -0.18
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.65
30 0.37
35 0.15
38 0.15
4 -0.65
44 0.18
5 -0.58
6 -0.62
7 -0.21
8 -0.21
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
3 6 9 20 cation
6 6 9 13 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
093B4BBA00000001

> <PUBCHEM_MMFF94_ENERGY>
40.0049

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18270099259813804853
10622 236 18336252479930569250
10928967 22 18340779190839970890
11135609 201 15050588609093270776
11405975 8 18191030002283835616
11552529 35 18413393111817994536
12107183 9 17902799557423255384
12174731 88 17973434409100521962
12422481 6 18127711356200507459
12633257 1 17345775082384888481
13167823 11 18261963955556863736
13383661 66 17100043166972500035
13583140 156 18059842949205067848
14068700 675 17345466175910773303
14844126 61 18338796693801773401
14848178 96 10735869544230106882
14950920 106 17703787012002107592
15250474 111 18409728448500360558
15415430 10 18057331789042724573
15537594 2 18339094773264286154
17492 89 18187654570252708048
17857418 61 18412822495484515250
19319366 153 15895598728466499639
19377110 9 18340481275182203296
20775530 9 17842553234854486143
21049683 118 15620904967338026674
23559900 14 18187926119576627120
314194 84 18262807383885687016
44062 13 18043251228436546024
484985 159 18265880389851861663
5104073 3 18339930299376246080
5924683 9 18342454837522302401
6431902 208 18261114097371854746
7970288 3 18117290361328965627
9981440 41 17767968636705106545

> <PUBCHEM_SHAPE_MULTIPOLES>
475.82
13.52
4.46
1.78
19.68
1.56
-0.24
9.42
-2.33
-0.92
0.32
-1.52
0.91
-3.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
972.908

> <PUBCHEM_SHAPE_VOLUME>
277

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
