24983202
  -OEChem-05072404123D

 55 57  0     0  0  0  0  0  0999 V2000
   -6.1706   -0.8139    1.0820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7814   -2.0469    0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833   -0.3804    2.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -0.4050    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -1.7662   -1.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    1.0941    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969    0.0348   -0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744    0.4627    0.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    0.9332    0.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4632    0.2275   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368    1.8272    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2526    1.2554   -2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240    2.8774   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8762    2.6799   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -0.8798    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -0.1077    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -1.7035   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.1595    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -1.7552   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -0.9831    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -1.0376   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -0.1885    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -0.0128    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    0.3018    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    0.6080    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074    0.3116    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -0.9300   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.6056   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -1.2263   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1792    0.7652    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256    1.6232    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8105   -0.7730   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027    0.3194   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    1.9585    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253    1.9772    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3265    1.1057   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707    1.1096   -3.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6801    3.8799   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0857    2.8133   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402    2.8832   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5113    3.3957   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.5430    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153   -2.3125   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040    0.4596    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -2.4043   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -0.4740    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    0.8678    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775    1.3241    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -1.4363   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487   -0.8862   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -1.9408   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6882    1.5890    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0447    1.3730    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8811    2.6789    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1539    1.4472    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  2  0  0  0  0
  6 24  2  0  0  0  0
  7 30  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 30  1  0  0  0  0
  9 52  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24983202

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.45
10 0.36
11 0.36
15 -0.01
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.09
21 0.42
22 0.34
23 0.09
24 0.63
25 -0.15
26 0.12
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 0.57
31 0.06
4 -0.43
42 0.15
43 0.15
44 0.15
45 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.37
6 -0.57
7 -0.57
8 -0.85
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
6 15 16 17 18 19 20 rings
6 23 25 26 27 28 29 rings
6 8 10 11 12 13 14 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>
4

> <PUBCHEM_CONFORMER_ID>
017D36A200000002

> <PUBCHEM_MMFF94_ENERGY>
67.0853

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 14851606600510574402
10533779 1 17243003572441385949
10554248 39 17418098715171105148
10625338 86 18334579040344216173
10763959 59 18411981360378363509
11181472 205 18187927219356650056
11315181 36 17418098740840694995
11456790 92 14634867544597898172
11578821 258 18342179998677214176
12089408 11 16588025728144803138
12664476 115 18409731773132050193
12838862 33 17561072610957875450
13553643 46 18343018918081557488
13782708 43 12103554278418662111
14150023 24 18409726258051838938
14251764 18 16845577513367443858
14251764 46 15719388464567437795
14856354 85 16588032333678456307
15142383 8 18408602553162480076
15152005 1 11237702126258549533
15183329 4 17417809522006145023
15350500 55 18410571765049102374
15461852 350 13901907821391117928
15554971 5 16588027948005020854
15604295 49 18337103566640242844
16728433 281 18268431230879935649
17093844 174 18187085066284830835
1818759 1 10737282425488710536
20982279 24 10881953914840691480
22288116 15 15339112451606885493
23522609 53 14924814228019455111
23559900 14 17417807387333689323
3525247 18 16957298683740334485
4015057 19 16630236013821347787
4073 2 18200599228353759790
4169191 19 17917716781631388491
437795 83 17845935130985285905
44802255 64 18413101750501718055
5104073 3 11819538308560484709
59682541 35 11386369257906371302
6009941 240 18411703222781237210
6201320 215 17896023370293157196
636775 8 14476951329662217805
6691757 9 15051737533376035591
9953998 17 8214146283478562023

> <PUBCHEM_SHAPE_MULTIPOLES>
596.64
33.09
2.1
1.64
50.16
1.01
-0.11
16.64
-2
-4.78
-0.54
-2.16
0.16
3.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1250.201

> <PUBCHEM_SHAPE_VOLUME>
335.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$