68448948
  -OEChem-04242400373D

 44 46  0     0  0  0  0  0  0999 V2000
   -2.2836    2.0279    0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    1.7594   -2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -0.2116   -1.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111   -1.9780    0.6472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -0.6384   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -0.0423   -1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.2119    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.2411    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.7490    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.3839   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -0.4366    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    0.7181   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    0.5794   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    0.8919   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -1.6433   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075    0.8284    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467   -0.5624    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190   -0.7901    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -1.6303    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -2.2215   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490   -1.7949    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.8889    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    2.2103    2.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    2.8632    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -0.5330   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    1.0149   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.8248    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -1.1021   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814    0.9829   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.5292   -2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567   -1.9884   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -0.0630    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337   -0.1574    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.4696    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -1.6789    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -1.2511    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -2.6533    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597   -3.0038   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013   -2.2449    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    0.0837    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    2.6333    2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369   -2.1538    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -2.3325   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    3.8682    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  2  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68448948

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
114
78
136
8
127
4
125
66
9
135
42
118
96
56
115
138
101
124
54
143
105
29
74
110
77
103
100
68
129
13
116
80
70
90
23
126
140
76
142
43
119
112
139
113
38
81
85
94
63
93
44
31
120
83
55
39
58
141
86
62
92
130
132
98
89
67
51
82
40
99
128
35
22
60
65
108
88
137
95
11
117
19
84
5
34
102
53
144
104
46
47
36
122
87
2
52
111
64
3
21
61
133
12
97
27
37
41
131
71
6
25
32
145
72
79
24
107
28
69
59
106
18
91
15
109
7
14
73
30
50
134
20
26
45
123
57
121
16
48
75
33
17
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.28
10 0.09
11 -0.15
12 0.54
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 0.41
18 -0.15
19 0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.01
27 0.15
28 0.37
29 0.15
3 -0.73
30 0.15
31 0.15
34 0.15
38 0.15
39 0.15
4 -0.99
40 0.15
41 0.15
42 0.36
43 0.36
44 0.15
5 -0.14
6 0.44
7 0.05
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
041472B400000001

> <PUBCHEM_MMFF94_ENERGY>
58.1682

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17345485790783911950
11578080 2 18265873908894437605
11595378 159 17988925548466232318
12236239 1 18408606971750222527
12422481 6 16630524063754418552
12553582 1 18059296560508013047
12596599 1 18190465948122613194
12596602 18 18411416224650065976
12633257 1 16271921648984874186
12788726 201 18341910601015605641
12895836 83 7997970163410628971
13009979 54 18410300181434854092
13583140 156 17274245133779867658
13726171 33 17488486176996126464
13911987 19 16519377835128119300
14081887 123 17561092371200135885
14251757 17 15936678329141414195
14341114 328 17846506975298135106
14856354 85 17703782678828667710
15375358 24 14996283664697657924
15475509 35 17831314053293016027
15880784 105 18260265235898325896
17349148 13 18333739017850326426
17357779 13 16370731409199032708
17780758 139 18341323393224137314
1813 80 17988647462329533681
200 152 18113620109578071967
20600515 1 17273990210243332887
20645477 70 16805324431323774838
21304303 282 17909255898296986085
23366157 5 17695908113784091609
23557571 272 17202507574676662149
23559900 14 15213303071018011324
4015057 19 16153716461213320756
463206 1 17313954146161402891
469060 322 17988378034451304123
57527293 21 17060049393462618210
57527295 17 15791997957628630689
90316 7 17917721192816048121
9709674 26 15358270397247159765
9981440 41 16771253679345171221

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
11.1
2.36
2.11
7.89
1.32
-0.26
-8.01
3.2
-2.24
0.78
0.52
0.21
-1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.934

> <PUBCHEM_SHAPE_VOLUME>
258.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$