16760039
  -OEChem-04252403093D

 47 48  0     0  0  0  0  0  0999 V2000
    6.2963   -1.3209   -1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7113   -0.0086    0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    0.0076   -0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8134    1.5167   -1.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -2.0027   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    0.2782   -1.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    0.3851    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    0.1356   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686   -0.1523   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -0.4008    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -0.2971   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    1.5724    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    0.5131   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    0.8558   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -0.6288    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    0.1842   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845    0.0451    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.9983    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338    0.8103   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -0.2608    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -0.0367   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740   -0.6743    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423    2.2376    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -0.1300    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    1.7081    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -2.5247   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0891   -0.8139    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    0.5102    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -1.1377    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.8771   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.0262    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    1.4560   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430   -1.2212    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    0.5104   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    0.3025    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7528   -1.2929    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    3.1707    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -0.4304    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3796    2.2321    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536   -3.3636   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597   -2.5237    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757   -2.6592    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770   -0.7953   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7091    1.3697   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599   -0.4364    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8569   -1.8710    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1773   -0.7393    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 43  1  0  0  0  0
  4 19  1  0  0  0  0
  4 44  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 20  2  0  0  0  0
 11 30  1  0  0  0  0
 12 23  2  0  0  0  0
 12 31  1  0  0  0  0
 13 25  2  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 22  2  0  0  0  0
 15 33  1  0  0  0  0
 16 24  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16760039

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 0.12
11 -0.18
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.18
17 0.08
18 0.49
19 0.08
2 -0.36
20 -0.14
21 0.49
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 0.28
27 0.28
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.53
43 0.45
44 0.45
5 -0.57
6 -0.57
7 0.03
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 10 anion
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
6 7 9 12 13 23 25 rings
6 8 14 15 17 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_CONFORMER_ID>
00FFBCE700000072

> <PUBCHEM_MMFF94_ENERGY>
93.7466

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187079564289273939
10299344 5 16630527332103152525
106641 1 17313103081132300313
11135609 127 17631439237817403200
11315181 36 18410292498534992009
11638347 137 16805315583643692192
12089408 11 15841550786281902748
14251764 18 15841549661169218087
14251764 46 18408325488231115043
14933364 13 18410855460128174792
150020 25 18335139769614559031
15183329 4 15051735304345536618
15301273 46 18186799162521403380
15419008 47 18187076256595634189
15510794 2 18187366519169766899
15690457 1 13406790047349023497
1577012 14 17632569483259821678
18335252 114 17989199361353532568
20157964 124 18202001032732606990
21033648 29 18266447893177199648
21130935 74 17603861145029039795
21150785 3 16415479363348756081
22224240 67 18259983794748974219
22956985 138 15215519528004968930
28498 318 9943813282944157057
3092352 35 17131834274710988943
4073 2 18337953519277154674
5219985 9 16343702127369254505
5283156 175 16343708720929802504
5758199 1 16877660154200167873
58902169 19 16917061204969347860
59682541 35 18187650232351504907
6691757 9 15647062556097609233
67123 10 18201720678594673971
9663363 56 17748827433331797475
9953998 17 18335425695227304683

> <PUBCHEM_SHAPE_MULTIPOLES>
520.43
32.64
1.67
1.2
18.73
0.2
0.01
-4.76
2.71
-3.58
0.05
1.75
-0.17
3.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1102.914

> <PUBCHEM_SHAPE_VOLUME>
290.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$