42992348
  -OEChem-04252411553D

 43 45  0     0  0  0  0  0  0999 V2000
   -3.4897    1.6328    0.2811 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -0.7164   -0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2522    1.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -0.8869   -0.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.4385    0.3769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -0.8558   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -0.7629   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -1.0329    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    0.5119   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.6511   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.0793    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -0.5858   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -0.5393   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -0.9034   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995    0.8127    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624   -0.5330   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    0.1679   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.1879   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083    1.9480   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    1.3233    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8678   -1.3960   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3764    0.4478    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1653   -0.8945   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -0.1133    2.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    1.4297    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    1.3636   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    0.4981   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0033    0.6027    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -0.2021   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -1.2915    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -0.4116   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.3363   -2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -1.8773   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680    2.0004   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109    2.8143   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836    2.0207   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725    2.3702    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -2.4464   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3913    0.8227    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0147   -1.5605   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -0.4410    3.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    0.3285    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.6331    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 25  3  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 25  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
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42992348

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 0.04
16 0.23
17 0.33
18 0.11
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.49
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.56
6 0.03
7 0.08
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 15 16 17 rings
6 15 16 20 21 22 23 rings
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
029002DC00000001

> <PUBCHEM_MMFF94_ENERGY>
81.0652

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17346599686615611428
10968037 39 18412547609367347567
11315181 36 18272938220263923025
12236239 1 18114183007971137623
12516196 113 18202003218274946021
12730499 353 16917349221244248782
13073987 5 16153699873927966023
13533116 47 17458339689822974674
13899415 154 17489871544208193928
14251764 18 18187364337552759407
14341114 176 16128370485084220851
15183329 4 18335699421824433141
17844677 252 16056883499015904971
18681886 176 18130502024523367323
19377110 9 17749387035860024345
20511986 3 17676759916284261807
21033648 29 16486395583350965043
21150785 3 18131354123969278500
21267235 1 18341618144772843991
21792961 116 16845304813288598166
221357 26 15410897345254581642
22224240 67 16805322232553648608
23536379 177 16515404032970369407
23559900 14 18343298193960353465
249057 3 14333405666754651340
300161 21 17821449049567031775
3004659 81 18408606963635230069
335352 9 18342172260110510501
3411729 13 18269547419875817216
34797466 226 17704081702836092644
4073 2 18409174319940818983
4325135 7 18411984671644921476
4340502 62 16370727037238966906
5104073 3 16081918240271457812
5758199 1 17894633673504828646
67856867 119 18262243330194483205

> <PUBCHEM_SHAPE_MULTIPOLES>
496.64
21
1.73
1.38
1.96
0.77
-0.8
4.36
1.51
-0.01
-0.03
-2.73
-0.29
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1055.913

> <PUBCHEM_SHAPE_VOLUME>
277.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$