22958398
  -OEChem-04262422463D

 48 49  0     1  0  0  0  0  0999 V2000
    1.0762   -1.0805   -0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -1.0999   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -3.0945   -2.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -3.7319    2.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -0.8341   -2.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -1.4993    2.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717    1.4460    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    3.6454   -0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.5038   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217   -1.8762    1.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -2.1675   -0.5735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9854   -2.2553    0.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0830   -1.9332   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.4350    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717    0.2964   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.2183    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -0.8589   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691   -1.0341    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.3167   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    1.3449   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    1.3144    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    0.2170    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    1.4022    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    2.5214   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    2.3998    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409    1.3932   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    2.4439    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206    2.5455   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    0.3479   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    3.5510   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -3.0837   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -3.1193   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720   -0.5212   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    1.2884    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.3107    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385   -0.6745    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    3.2126    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8268    1.4119   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    3.2927    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    3.4587   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -2.9374   -3.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -3.8191    3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438    0.2707   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -0.5885    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    0.5491    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    3.3322    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    4.5342   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    2.8378   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  2  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 36  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 28  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22958398

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.43
10 -0.57
11 0.34
12 0.34
13 0.66
14 0.66
15 0.09
16 0.09
17 0.63
18 0.63
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 -0.65
30 0.28
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.5
42 0.5
5 -0.57
6 -0.57
7 -0.36
8 -0.36
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 3 5 13 anion
3 4 6 14 anion
6 15 19 21 23 25 27 rings
6 16 20 22 24 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
015E513E00000005

> <PUBCHEM_MMFF94_ENERGY>
98.1588

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.023

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 17463127195658451426
11582403 64 18341888593324171011
11725454 13 18342738528702352267
11763715 3 17255975992065176542
12128747 34 18261115136864859514
12596602 18 16298959765140797384
12633257 1 17313103098391232652
13103583 49 15068345618137875785
13402501 40 18413106160473151481
13583140 156 18197789997450694082
13911987 19 17346602988506750786
13965767 371 17241884285986624611
14739800 52 18261383404236334419
15238133 3 18114470041331575884
15961568 22 18409729543485270181
17980427 26 18190445091556345254
20567600 254 18261103059305656893
21033648 144 18272380762635066287
21033648 29 18187662283613194195
21475661 188 18410291406389419884
21756936 100 18336254743504408842
21859007 373 18343292674874975104
2838139 119 18343295985365903469
3298306 158 18272083903101293112
376196 1 18341892961500472883
4046055 25 16981224481344427030
44802255 64 18058738030413634502
46194498 28 17843966940788463159
469060 322 16758869231605453058
508706 21 18340479088167948400
550186 7 18335711554368358510
5951187 136 17406831783694202877
59755656 520 18040990756872822330
9981440 41 18040721338238531835

> <PUBCHEM_SHAPE_MULTIPOLES>
558.69
12.51
4.33
1.82
9.74
0.31
-0.42
10.84
1.37
-2.47
0.05
0
-2.05
2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1195.881

> <PUBCHEM_SHAPE_VOLUME>
306.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$