25110544
  -OEChem-04242419083D

 36 38  0     0  0  0  0  0  0999 V2000
    1.4764    3.4401   -0.1031 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    1.6935   -0.0674 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0550   -0.1978   -1.0521 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521   -0.0855    1.1195 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -0.7519   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773   -2.3983    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    1.8825   -0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.8591    0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -3.2675    0.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    0.8197    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.3169    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    0.0340    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.2637    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    1.0852   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.9223   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.4971    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -1.2829    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -0.6625   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -1.5485    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.3840    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    2.6243   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982    0.3561    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -1.5747   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -0.5283    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512   -1.5076    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -2.3788    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    2.1148   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    2.7914   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525   -0.7670    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -2.5698    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    1.1355    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    3.1717   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719   -2.3416   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -0.4664    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.4913   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022   -2.2059    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 25  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 26  3  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 13 21  2  0  0  0  0
 14 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 19 30  1  0  0  0  0
 20 24  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 25  2  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25110544

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.08
10 0.1
11 0.05
12 -0.14
13 0.17
14 -0.15
15 0.46
16 -0.15
17 0.07
18 0.08
19 -0.15
2 -0.34
20 -0.15
21 -0.11
22 1.16
23 -0.15
24 -0.15
25 0.08
26 0.48
27 0.15
28 0.4
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
36 0.45
4 -0.34
5 -0.53
6 -0.53
7 -0.58
8 -0.57
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 donor
1 6 donor
1 7 donor
1 9 acceptor
3 7 8 15 cation
5 1 8 13 15 21 rings
6 10 12 14 16 17 19 rings
6 11 18 20 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
017F281000000002

> <PUBCHEM_MMFF94_ENERGY>
65.0092

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10591671 39 10519693522993693680
10670039 82 10231765513267685994
10721379 63 18042707146496685028
11405975 8 18339928216095171153
11963148 33 17547852314272891335
12107183 9 18340214003298415457
12166972 35 17749393650758299150
13073987 5 18267586995333617761
13402501 40 18413108334195783334
13685833 64 18408324371829755528
13782708 43 18114467880973932955
14211702 104 18191588751527055123
14251751 18 18411701014703504850
14251752 14 17385999529496109509
14347332 77 18197216056781249207
14420673 8 18408605833832036387
14856354 85 15719686390081041641
14866123 147 18196658397763560041
15183329 4 18334010584089331395
15196674 1 18337954609739528473
15352361 1 18411138022338266288
15419008 42 18057042411415731029
15510800 12 17987524719588138214
15575132 122 10665222670728532379
17492 89 18193840564214851995
17844677 252 18337397153265433315
17857418 61 18411699889474716796
1979834 28 17489598861240437486
20403669 9 18412829058231337060
20567600 70 18409447025173683218
20832881 197 18334297560866660888
21267235 1 18335425646763969104
21279426 13 18334570261588812183
21859007 373 18115567271905314045
23522609 53 18046099079111200797
23559900 14 18339073895259975177
3004659 81 18113902646145031804
335352 9 18409729543558778837
3383291 50 18409166632397713795
3421961 26 18340767135062151200
3680242 22 18335987467272906082
4073 2 18042689583905152832
44062 13 18335420184045492887
463206 1 18187364333421946738
465052 167 18413392038502756564
50009960 94 17900515051275479354
5104073 3 18270687596633168953
5207 123 18411700980523192556
559249 180 18410853231673196377
59755656 215 18262232218565305847
6138700 20 18336264544113557907
7970288 3 18336825291403189474
9709674 26 18191590963302713371

> <PUBCHEM_SHAPE_MULTIPOLES>
490.41
17.06
3.17
0.96
2.38
0.61
0.13
-10.73
-1.81
-0.43
0.03
-0.87
-0.2
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1069.032

> <PUBCHEM_SHAPE_VOLUME>
270.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$