24789599
  -OEChem-05042407263D

 51 54  0     0  0  0  0  0  0999 V2000
   -3.9206   -0.1700   -0.2556 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -1.9268   -0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.0705    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -0.1536   -1.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    0.4433    0.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    4.5798   -1.0549 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4837    4.6491    1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.5454   -0.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -4.0320    0.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -3.2052    0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    4.1720    0.0100 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8073   -3.5891    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -3.0271    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -3.2844   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -1.6169    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -1.8653   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -3.2431    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.1123   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -1.9865   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    1.5808   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    1.6575    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    2.5944   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    2.6710    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.7325   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    3.1394   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    0.4454    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929   -0.7004   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.6553    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    0.5095   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    1.6873   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    0.2517    2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -4.6839    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -3.0597    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -3.6913    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -3.4968   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -3.9749   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.9127    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.3711    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -1.8038   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.1568   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    1.1683   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    1.3072    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    2.9333   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    3.0708    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -1.6065   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    2.5766    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509    0.5348   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    2.6293   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551   -0.7143    2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0601    2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    0.2689    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 19  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  CHG  2   6  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
24789599

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.45
10 -0.34
11 0.91
12 0.18
15 0.36
16 0.36
17 0.3
18 -0.01
19 0.43
2 -0.28
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.05
25 0.13
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 0.28
4 -0.65
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.36
6 -0.52
7 -0.52
8 -0.85
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
5 2 9 10 17 19 rings
6 18 20 21 22 23 25 rings
6 24 26 27 28 29 30 rings
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
017A425F00000003

> <PUBCHEM_MMFF94_ENERGY>
71.4647

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10429389 16 17984173442685146830
10498660 4 18337385040920017159
10675989 125 17975114466877751325
1100329 8 18195815286887256765
12156800 1 17262221007414186461
12553582 1 18410566310266829177
12788726 201 18336823091909993872
12978246 48 18194116309520456642
13122387 1 17977948977693570334
13140716 1 17979082900958095905
13402501 40 18410014380982945151
1361 2 18410290346133819553
14114211 80 18199488678000344851
15210252 30 18335694005132259740
17492 54 18187911929003869247
19930381 70 18337393729928701945
20764821 26 18266453209412820487
20775438 99 16329315318489784134
22113638 7 18339358673023831703
23536364 44 17911545120265905078
238 59 17759781681545056023
238918 7 16543267109001479632
35225 105 18338218384844802718
463206 1 18338524156657650300
469060 322 18045525215618961283
57527585 103 15585961925441077578
6287921 2 17902252026043054996
70251023 43 17982148047625131903

> <PUBCHEM_SHAPE_MULTIPOLES>
586.68
7.49
6.17
1.44
3
1.86
0.26
-0.13
-1.82
0.3
0.04
-0.61
0.26
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1257.821

> <PUBCHEM_SHAPE_VOLUME>
325.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$