24847472
  -OEChem-05072416463D

 57 60  0     1  0  0  0  0  0999 V2000
   -8.6381   -1.9497   -1.1103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -3.7511    1.3146 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    0.1059    0.8218 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5975    1.3198    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -0.2161    2.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    2.7745    1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    0.5451   -1.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    0.6670    0.9308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -1.1553   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    1.8146    0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    2.0260   -0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    1.3174   -0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6035    2.4452   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    1.9328   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0244   -1.9166   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -2.0706   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -0.2114   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.5591   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    0.6002    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483   -1.4179   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -0.1428    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    1.3918   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    1.5331   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175   -1.0354   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -2.6498    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.2411   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897    1.8818    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    2.3454    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574   -2.3505   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844    0.2089    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476   -1.9957   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4085   -0.7288    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    0.5863   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    3.2127    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    2.9349   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    0.0356    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    1.2120   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    2.7653   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3389   -2.3154    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -2.7720   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -2.8702   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -1.5497   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -2.3630   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -1.7122   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.4319   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8549   -0.6665   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3607   -0.1901   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -1.8979    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -3.2384    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    2.9256    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    2.5204    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    3.3512    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578   -3.3281   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    1.1828    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    2.1988    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9616   -2.7064   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215   -0.4759    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 55  1  0  0  0  0
  7 22  2  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 24  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 25  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  2  0  0  0  0
 21 30  2  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24847472

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.29
10 -0.32
11 -0.55
12 0.57
14 0.28
15 0.27
16 0.27
17 -0.14
18 0.29
2 -0.29
20 -0.14
22 0.69
23 0.12
24 0.29
25 0.29
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 1.51
30 -0.15
31 -0.15
32 -0.15
36 0.36
4 -0.55
45 0.15
5 -0.7
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.15
57 0.15
6 -0.44
7 -0.57
8 -0.9
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 donor
1 7 acceptor
1 8 donor
5 17 18 19 20 21 rings
6 17 19 23 26 27 28 rings
6 20 21 29 30 31 32 rings
6 3 4 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
017B247000000001

> <PUBCHEM_MMFF94_ENERGY>
74.3667

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11455895775818508343
10369192 42 11314026868586757017
10391435 84 18188766283829798530
10677351 14 18408605877172307756
11135609 99 18342173380395075756
11393246 34 18410009931871567501
11963148 33 18337666409546464430
12202916 173 18343020004064620567
13782708 43 18260547801749451928
13811026 1 18410009957230232642
14394314 77 18337676304702175969
14461889 52 18341323466966179434
15001296 14 18042397096426554059
15064986 266 18261399970637753649
15183329 4 18259701203239139346
15351339 4 18187354385861048931
15352257 5 18410294701315086098
15439362 3 17538833691090581701
15510800 12 18187933923178237483
17627616 140 17969215647066220835
18603816 31 17417801903678603287
19301676 85 18337950211999933831
19958102 18 18187357745041775999
20028762 73 18273496779933301294
2026 5 18411135796965757319
20721686 56 18333736788936945083
21130935 74 18058448712937241522
21267235 1 18058169433100178532
21623969 137 17989208114749576638
21781051 124 17988655056776160782
23516275 137 17608104074094989698
23522609 53 18052012257267570120
23559900 14 18411132558713338720
249057 3 17968096387500557925
3383291 50 18335140938442535995
397830 11 18342447193240340080
4073 2 18408604764933533040
439807 62 18411981381515141812
504579 68 16732980924964659541
54583773 228 18334868251701531852
5718773 13 18413387665941225615
6081469 158 18333445461235847783
6138700 20 18409164451018160759
8863177 126 18410858768054813608
999808 66 18411985732876181846

> <PUBCHEM_SHAPE_MULTIPOLES>
622.73
25.53
3.54
1.18
11.64
1.04
-0.25
15.56
3.24
-2.32
-0.53
-1.57
0.27
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1293.729

> <PUBCHEM_SHAPE_VOLUME>
358

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$