49851179
  -OEChem-05012417423D

 63 67  0     0  0  0  0  0  0999 V2000
    2.7030   -1.2482   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -0.1619    1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    0.6505    0.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    0.1100    0.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0297    0.5450   -0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9054    0.7083   -0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    0.5271    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444   -0.9345    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752    1.5751    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151    0.4260   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -0.8016    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747    1.6984    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.5540   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    0.2432    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446   -0.8999   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.5963   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -0.2652    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -0.5471    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -0.0240    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -1.7188   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -0.6722    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -2.3672   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6948    1.8289   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9291   -0.3690    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883    0.7425    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    1.6188   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2327   -0.5661   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.8439   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -0.4044    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -1.8796    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192    2.4098    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622    0.4461   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285   -1.6733    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896   -0.8459    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.7108    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    2.6577    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -0.2557   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    1.4888   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760    0.1505    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799    0.2216    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217   -1.7443   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089   -1.0128   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    1.5273   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    2.5483   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    1.4369    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    0.9569    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    0.8889    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -2.1855   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9015    2.3553    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0428    2.4744   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4634   -1.3526    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1580    0.0135    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -3.2832   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827    1.6602    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619    0.8836    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7888    1.2322   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5012    2.5845   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9053   -1.2057    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0356   -1.0862   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -2.3950   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7354    0.5452   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   -1.3575    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302   -0.4564   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 61  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 28  2  0  0  0  0
 22 28  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 29  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49851179

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
17 0.69
18 0.12
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.27
24 0.27
25 0.27
26 0.27
27 0.27
28 -0.15
29 0.28
3 -0.73
4 -0.55
45 0.37
46 0.37
47 0.15
48 0.15
5 -0.81
53 0.15
6 -0.9
60 0.15
61 0.36
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 cation
1 6 cation
1 6 donor
6 18 19 20 21 22 28 rings
6 5 6 23 24 26 27 rings
6 7 8 10 11 13 15 rings
6 7 8 9 11 12 14 rings
6 7 9 10 12 13 16 rings
6 8 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02F8AB2B00000002

> <PUBCHEM_MMFF94_ENERGY>
78.0187

> <PUBCHEM_FEATURE_SELFOVERLAP>
78.56

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187364329453513331
10299344 5 11743839166745608105
10533779 47 14129338438964829945
10625338 86 16805315583891884957
10669705 176 18343303661226919935
10835480 77 17489024981017273576
10904742 90 18187080655111104387
11135609 127 17274250773531214768
11181472 205 18041000579172838669
11386260 185 17275105067874563624
12082328 90 16056886802173140857
12539745 222 9871754599171972063
12592606 108 10953747716418695481
12664476 115 17675923193027025124
12838862 33 18201990032345403201
13150687 139 17561370569302008095
13685833 64 8430316831265157826
14117953 113 18342746217173802036
14118638 360 17131559336626834779
14150022 121 14634858722924924615
14150023 24 18260264140561262595
14251764 18 17749390373582168335
14617042 71 14779845905114885070
14937079 2 18271245023233046713
15131766 46 17316779972939388292
15142383 8 18334577949917940568
15152005 1 15335215623763795078
15183329 4 17989213642019052026
15301273 46 12973601140791867079
15461852 350 18409450315451356879
15840311 113 18186523215879869940
15849732 13 18410576201929647637
17134984 74 12319458779816653252
1754908 1 12901553451022903045
1754911 235 17989203742763266181
1818759 1 11600004371351952629
18335252 114 18202281403048433720
20105231 36 11602537611487386872
21150785 3 15554447396922066513
21360443 126 16630524063801917694
21792934 111 18411129230936117176
22149856 69 12829481528873264452
22224240 67 15430036565428360787
232437 2 10735875080938901453
23559900 14 17346311660985788130
23576562 1 18129092502404573253
246663 6 11095882675246577465
24771293 8 18260549979867973525
249057 3 16343696664803777729
3178227 256 11746939789013729545
335352 9 18131355223939933080
3633792 109 17988649549393515195
437795 83 18271803455545594785
4874694 18 17632293493637343038
5104073 3 12757687834742782588
5219985 9 8430313528989682355
54039377 194 11095878286101205017
5470011 282 12319733678549327344
5758199 1 16298385760637369249
59682541 35 10881404248497494751
6081469 158 18343866597783827148
636775 72 17968656013945968149
67123 10 18334294276028757187
9663363 56 18202563974539003970
9962374 69 11314605259327376427

> <PUBCHEM_SHAPE_MULTIPOLES>
565.14
33.73
1.8
1.16
51.55
0.13
-0.21
-14.7
-4.54
0.36
-0.35
-1.32
-0.15
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1210.443

> <PUBCHEM_SHAPE_VOLUME>
305

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$