25138029
  -OEChem-04192403553D

 42 44  0     0  0  0  0  0  0999 V2000
    2.6707    0.9460   -1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -0.4892    1.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    2.6098    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -2.0655   -0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    0.2500   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.6606    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -2.0929    0.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -2.5573   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.7341   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    1.4844    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -1.8327    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -2.3192    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.7620   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    1.7662   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -3.7685   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    3.8255    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    1.8900   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -3.5303   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -4.2550   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550    1.7233    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    3.9492    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    2.9815   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    0.6018    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -1.5635    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    1.1350   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    3.4563    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -0.9147    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -2.7744   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    0.9264   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -4.3422   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    4.5867    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -3.9680   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -5.1982   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802    2.7186    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    4.7993    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    3.1393   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    0.6897    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    0.2910   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    1.1084   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694    2.0450   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -2.9585    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -1.5869    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25138029

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
56
95
23
54
59
39
71
29
67
40
30
85
93
75
2
78
65
46
91
87
25
26
44
17
50
81
9
73
79
45
15
77
43
88
61
52
42
16
74
47
82
53
34
7
32
51
48
10
37
62
31
3
66
21
4
19
68
28
36
69
49
33
80
90
60
64
72
58
41
24
84
38
92
70
35
8
55
83
89
11
22
63
27
57
5
13
94
18
12
76
6
20
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 0.41
11 -0.15
12 0.09
13 0.72
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.16
24 0.54
25 0.28
26 0.4
27 0.15
28 0.4
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.6
41 0.37
42 0.37
5 -0.62
6 -0.62
7 -0.8
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 7 donor
4 4 5 6 13 cation
6 5 6 10 13 20 23 rings
6 8 11 12 15 18 19 rings
6 9 14 16 17 21 22 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>
18

> <PUBCHEM_CONFORMER_ID>
017F936D00000001

> <PUBCHEM_MMFF94_ENERGY>
103.6125

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 16245756189481920961
10498660 4 17182497296348354943
10693767 8 17051886817192796495
1100329 8 18338231686875521384
12038231 1 16897645689000050236
12553582 1 18122917421210652733
12633257 1 15886304573081415362
13122387 1 17762056540784919444
13140716 1 18408884001615143131
138480 1 18267023843389879413
14363568 33 18267047027322812563
14725015 67 16394352573691030858
17093844 170 17328574030163474394
18336668 15 18040995082168412524
19591789 44 17978238476102050827
19930381 70 18338798901594064133
21421861 104 17977409160429542641
21796203 349 18048631185922966368
22113638 7 18339349803779371270
23558518 356 17616535494012425485
57091435 65 18335420192287300578
58250162 1 18194954365119493032
6287921 2 17547579180369393650
6443956 14 18121493549442280493
81228 2 17326056152915159449
9709674 26 14158605754325545627

> <PUBCHEM_SHAPE_MULTIPOLES>
477.84
6.47
6.38
1.02
2.83
3.02
0.03
-1.95
-0.92
-3.01
0.47
0.33
-0.92
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.811

> <PUBCHEM_SHAPE_VOLUME>
257.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$