4949
  -OEChem-05042421103D

 27 27  0     0  0  0  0  0  0999 V2000
   -3.4744   -3.0504   -0.3768 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    3.0924   -0.3183 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.0306    0.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.0370   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    0.0376   -0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -0.0285    0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -0.0532    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757   -0.0233    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.0062   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.0096    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -1.2043    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    1.1705    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154    0.0285   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.2749    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    1.2848    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    0.0177   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    0.8093    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -0.9640    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.8198    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587   -0.9290    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    0.9244   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -0.8621   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -2.0957    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    2.0410    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728    0.9459   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4784    0.0054   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -0.8266   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4949

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.09
10 0.66
11 -0.05
12 -0.05
14 0.1
15 0.1
16 0.54
2 -0.09
23 0.15
24 0.15
3 -0.43
4 -0.57
5 -0.57
6 -0.57
7 0.43
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 13 hydrophobe
1 2 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 cation
6 6 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000135500000001

> <PUBCHEM_MMFF94_ENERGY>
25.0193

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18409736170429228146
10912923 1 17894628158993492304
11315181 36 18187086174449599092
12236239 1 17676483930270273034
12390115 104 18127699236383352289
12500047 106 18340200791408890936
13288520 33 18341897432345370927
13675066 3 12179848303774986760
14508225 48 18267572689050600229
16945 1 18338781374301975817
17539 30 18341321288943162295
17834072 33 18261677064763114188
17870717 6 18272379667418276054
19489759 90 18411699881375223808
200 152 18040715908988425186
20300324 65 18335139825396269304
20645477 56 18339646642102259953
20645477 70 16988288560749203326
20871999 31 18271235037470486501
21065201 7 18341603824623859930
21426921 1 18410575097785344667
2297311 6 18340491152942066307
23402539 116 18334572481649385646
23402655 69 18187645765464249328
23557571 272 18202004308796011392
23559900 14 18342449391894103096
2748010 2 17979893219916777883
4214541 1 18411138017911592600
531348 171 18337393730171671666
559249 180 18265328405203212690
573450 72 18261662702150000546
58051976 100 18412541037334395414
59755656 520 18058179327834585665
6327066 14 17899128326600154757
633830 44 17168436965302040698

> <PUBCHEM_SHAPE_MULTIPOLES>
330.55
11.6
2.87
0.96
23.73
0.12
0.03
-0.13
-3.19
-6.72
-0.51
0.22
-0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.453

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$