25047330
  -OEChem-04262421563D

 47 49  0     0  0  0  0  0  0999 V2000
    0.5660   -1.7186   -0.9943 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    1.3900   -0.1321 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -2.8037   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -1.9891   -2.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -0.0960    1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    1.2520   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -2.1268    0.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -0.9977   -0.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -0.8479    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.4745   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.2049    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    1.6223    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    1.9788   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    0.9426   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -3.0184   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -2.5710    1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    2.6183    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    3.3295   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -2.4259   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -2.4384    2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -0.9031    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    3.9633    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    4.3184   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -0.2119    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -0.6964    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259    0.2602    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    1.4392    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -4.0035   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -3.2120   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -2.0261    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -3.6250    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -0.1749   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    2.3682    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    3.6313   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354   -2.2184   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -1.4943   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -3.1286   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -3.1318    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -1.4236    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -2.6908    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -0.3471    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -1.9127    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    4.7337    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    5.3656   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.6888    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3648    0.0920    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267    2.3271   -0.0836 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  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25047330

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
11 0.47
12 0.09
13 0.09
14 0.47
15 0.37
16 0.37
17 -0.15
18 -0.15
2 -0.08
21 0.54
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 -0.11
3 -0.65
32 0.42
33 0.15
34 0.15
4 -0.65
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.57
7 -0.84
8 -0.91
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
5 2 24 25 26 27 rings
6 12 13 17 18 22 23 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
017E312200000001

> <PUBCHEM_MMFF94_ENERGY>
72.4195

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338792300857396354
10366900 7 18335974385330225026
10411042 1 18123747822983262887
10670039 82 18337681914462214932
10721379 63 16185195741252101422
10871710 139 18340763831540905390
10906281 52 18339095838611594973
11552529 35 17969783171655547962
11578080 2 17488486107964840811
12293681 160 18116125884300020195
12553582 1 18050591803938516607
12788726 201 18263344993131103131
13004483 165 18197764699370094775
13140716 1 18264499549302253041
14068700 675 17558259093356084559
14178342 30 18261122820049161726
14844126 61 18337107963994858834
15230672 131 18121225278118626454
15338160 23 18409450315156107136
16992727 255 18263059073739117141
17980427 23 17986963032085523959
20600515 1 17968106372834894535
20642791 13 18339648833073683405
22956985 138 16745376011919164666
23227448 37 18341610378543837468
23558518 356 18335139731155324534
24771293 8 18200889417897514953
392239 28 18041290962185963794
469060 322 18057042617157961654
508706 21 18343303635309196108
57527452 28 16271354353252635207
58807428 26 17972328308660006569
6004065 56 18049441736657634715
6036956 94 18262521527573726525
7226269 152 18334568054023146759
7808743 9 18340482279924930336
9981440 41 18270394988790159146

> <PUBCHEM_SHAPE_MULTIPOLES>
529.91
9.59
4.92
1.53
20.18
3.43
0.18
1.73
2.49
-6.46
0.09
-0.77
-1.45
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.395

> <PUBCHEM_SHAPE_VOLUME>
299.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$