24686765
  -OEChem-04242419383D

 57 59  0     1  0  0  0  0  0999 V2000
    2.3752   -0.9804    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7378    1.8366   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -0.1217    0.9423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    0.4240   -0.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -0.6769   -0.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6867    0.1783    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    0.7553    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -2.1481   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -0.4490    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    1.0416    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -2.9599    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -2.6909   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.8711   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    2.2928    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877    0.0576    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    1.7628   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.4207    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210    2.2038   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    0.8618    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -4.3145    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -4.0456   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    1.7533   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -4.8573   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234    2.5600   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    0.3248    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5120    1.5759   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    3.1577   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197    0.3802    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7020    0.7858   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.1372   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732    0.9021   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326   -0.7269   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.7484    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    1.6739    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603    0.0558    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8007   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -2.5730    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -2.0694   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    3.0671    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897   -0.9216    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    2.1135   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -0.2701    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -4.9478    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -4.4684   -2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347    2.0981    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -5.9122   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7262    3.5362   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652   -0.4844    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406    3.8076   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    3.8103   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    2.6077   -2.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    0.8989    2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -0.6979    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848    0.5566    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3811   -0.0803   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9552    0.5161    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6173    1.1667   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 37  1  0  0  0  0
 12 21  2  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 39  1  0  0  0  0
 15 25  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24686765

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
134
42
7
128
126
70
61
101
29
156
48
122
31
92
58
62
108
160
66
38
107
50
52
59
6
71
19
159
49
119
142
109
117
133
47
145
161
106
13
69
124
84
102
89
90
93
153
162
88
123
114
33
77
20
51
63
82
113
83
17
154
68
95
116
152
149
100
9
138
163
34
44
125
12
40
64
78
76
54
60
135
115
80
27
72
74
97
14
130
73
104
86
98
157
39
65
10
151
25
41
53
121
46
24
32
94
148
5
136
56
43
120
16
30
21
55
139
35
11
118
96
2
150
87
131
158
28
45
103
132
111
144
8
22
155
4
75
3
26
127
140
15
36
137
99
147
81
37
57
146
112
110
129
23
67
105
79
143
141
18
91
85

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.14
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 0.14
28 0.14
29 0.28
3 -0.9
33 0.36
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
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 0.47
6 0.27
7 0.14
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
6 10 14 15 24 25 26 rings
6 13 16 17 18 19 22 rings
6 8 11 12 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0178B0AD00000001

> <PUBCHEM_MMFF94_ENERGY>
87.5039

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 8211557972002049097
11443803 9 18339065068975309034
11621639 307 17465393306277287756
11719270 70 18340763750089462139
11823591 26 18341606018787775151
11991303 11 18339927120556997782
12107183 9 18334007282151011842
12342043 65 13768749185693744856
12516196 113 8862938372958841416
12788726 201 18050283962432635866
12977781 61 17751104468876032627
13150687 139 18272095972033332766
13540713 5 18043524131270138866
13782708 43 11383820551114488025
13911987 19 18343029899742610209
13968360 50 18340764849743826339
14040221 304 18336538357791675701
14118638 360 17916861306721335281
14190465 44 18267855267702297080
14294032 229 18269848677561394619
14347424 109 17312818287011611448
15131766 46 17025730436585158900
15961568 22 18113904827609435485
16992787 43 9078528444471112418
19301679 30 8430055168962651440
19304144 158 18262230024744671381
20554085 129 18059278907839064226
23559900 14 17837488554001036955
249057 3 18341335522955651114
3103668 31 17983852561183957215
312425 54 15430320269398873752
3411729 13 18335700486195919387
4058900 60 18339934718316701619
439807 62 12175625074875243657
504843 32 18335706099860892227
5219985 13 18410293614118570318
5219985 9 8790884081608222506
6327066 14 18335988652552082236
6898599 12 18123196959478983556

> <PUBCHEM_SHAPE_MULTIPOLES>
575.11
21.2
4.99
1.57
14.65
7.96
-0.16
-27.01
-1.86
-0.21
-2.55
-2.22
0.04
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1221.6

> <PUBCHEM_SHAPE_VOLUME>
321.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$