17435
  -OEChem-05052423403D

 36 36  0     1  0  0  0  0  0999 V2000
    0.6069   -1.5288   -0.1789 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -0.0991    1.9743 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -0.8005    0.1912 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309    2.1329    0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.2799   -0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -1.9756   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    1.2212   -1.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -0.2061    0.3468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9506   -0.5896    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.1011   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -0.1994   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -1.3220    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -0.5528   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383   -1.6754    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013   -1.2907   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    3.4379    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925    4.4582    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235    0.7931   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -3.1843    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.0692    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    0.3598   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -1.6265    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446   -0.2570   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -2.2502    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411   -1.5668   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    3.4763   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    3.6518   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    4.4185    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    4.2460    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    5.4696    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    0.0009   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    1.5647   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    1.2456   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -3.9473   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -3.5272    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -3.0353    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17435

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.48
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.28
18 0.28
19 0.28
2 -0.68
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 1.47
4 -0.43
5 -0.55
6 -0.55
7 -0.57
8 0.43
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 acceptor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000441B00000001

> <PUBCHEM_MMFF94_ENERGY>
32.0952

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18341332283368590246
12707595 3 18337107985685855731
12788726 201 18268440031166957677
13134695 92 18340481253174207781
13583140 156 13901348062498372206
13955234 65 18052260893223951027
14178342 30 17903906769911380482
14866123 147 17689996730802862619
1813 80 17988374735784350229
18785283 64 17902514019238320041
20600515 1 17969199214335923992
20645477 70 18040433300024764946
20671657 53 18342458162238225379
21250096 35 18409450305895960839
23175994 123 18410009932082641695
23419403 2 17537954338642048140
23526113 38 18040999578598485483
23557571 272 18192690307537697392
23558518 356 17620473511119166653
23559900 14 18042395855529664786
23598288 3 18127130771232324476
312423 11 18265346018943149806
3286 77 17917704665623969066
532947 4 17982169225523364080
537710 114 18261396693028671670
7164475 11 18266178340470344604
7364860 26 18123190374998628425
81228 2 18193838141579042577

> <PUBCHEM_SHAPE_MULTIPOLES>
379.08
7.98
3.94
1.42
1.31
5.11
-0.21
-6.53
0.77
-1.65
-1.4
-0.43
0.23
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.328

> <PUBCHEM_SHAPE_VOLUME>
236.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$