104799
  -OEChem-10101916123D

 38 37  0     1  0  0  0  0  0999 V2000
   -5.7653    0.5627    1.7850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    0.1143   -0.7145 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -0.3241   -0.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    1.5351    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    0.1858   -2.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -1.1327    1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -0.0432   -2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.7542   -0.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -0.5876   -0.3232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -0.2422   -1.7739 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -0.9910    0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5559   -2.4645    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -0.8438    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -0.2808    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    2.3608   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -0.6528    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -0.7413    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    3.6180    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    0.6817    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780   -0.7037    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -3.0823    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -2.6553    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -2.8010   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -0.5622   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    0.7448    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -0.9238    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    2.6153   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    1.8329   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470   -1.0387   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.3931    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.7631    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -0.1069    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671   -0.7127    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    3.3699    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    4.1580    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    4.2808    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.0298    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    1.4498    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104799

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 -0.02
11 0.3
13 0.69
14 0.28
15 0.28
16 0.3
19 0.29
2 1.24
24 0.37
3 -0.55
4 -0.55
5 -0.7
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 6 acceptor
1 8 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0001995F00000001

> <PUBCHEM_MMFF94_ENERGY>
17.451

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18041267825323817886
12633257 1 18260274065976728987
15238133 3 18263380126011238705
15295992 7 18188500193104091553
15375358 24 13254804529392808703
17041 49 18412828022833242040
17492 54 10879984779392178920
17980427 23 17489296538308108600
18186145 218 18409449223827699463
18785283 64 18117008864724300649
192875 21 18130216163989655328
20233049 118 18041265617805475852
20600515 1 18343866645344770960
20645477 56 16415760808735508171
21041028 32 18049444742611813651
23175994 123 18333728005522199622
23402539 116 18060411413648135378
23559900 14 14836412402239986014
3286 77 18262237853789082655
58051976 378 13326858837754628562
7495541 125 18041852821254614779
81228 2 18194135014498805952
9971528 1 18060146418518812548

> <PUBCHEM_SHAPE_MULTIPOLES>
352.44
10.4
2.44
1.73
4.74
2.62
0.71
-0.74
-5.15
-1.61
-0.39
1.12
-0.1
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.185

> <PUBCHEM_SHAPE_VOLUME>
226.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$