24867860
  -OEChem-04192410503D

 69 71  0     1  0  0  0  0  0999 V2000
    0.6110    2.8746   -1.2003 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5362    3.1158   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    1.9053   -0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.8132    0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    0.7449    2.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167    1.2347   -1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    2.4014   -2.5920 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2192    4.3197   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.0756    1.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -2.2574    3.4627 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9448   -1.2321    4.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    2.4930   -0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -0.9296    1.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -3.6472   -0.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    0.2974    0.3271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5098    1.3238    1.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7480    0.9145   -1.0587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6570    2.5999    1.2880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9379    2.2066   -0.9716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2649    3.7083    2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.0861   -0.0607 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9046    1.0701    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    1.6667   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    0.4382    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -1.7663    1.9966 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6990    0.8738   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    1.6816   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -3.1809    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -3.2615    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -2.8623   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -3.1148   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -3.7395    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.7572    3.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -2.3088   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -2.8404   -2.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.0290   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -2.2915   -3.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -0.0906    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535    1.5446    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    0.1858   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    2.3968    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    2.7080   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    3.9867    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    4.6110    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    3.4059    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.5924   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.6215    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.0418    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    2.7049   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    2.9967    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -1.3816   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    0.5673    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    1.5726   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -1.3161    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   -0.1982   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401    1.2078   -2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175    1.0164   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688    0.6671   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370    2.1373   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    2.2609    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097   -1.3500    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -3.5555    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390   -3.8689    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -4.1359    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -3.9278   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -2.1227   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809   -3.0436   -3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -1.6074   -3.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -2.0671   -4.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 51  1  0  0  0  0
  5 16  1  0  0  0  0
  5 52  1  0  0  0  0
  6 17  1  0  0  0  0
  6 53  1  0  0  0  0
  9 24  2  0  0  0  0
 10 33  1  0  0  0  0
 11 33  2  0  0  0  0
 12 21  1  0  0  0  0
 12 50  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 61  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 65  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 25 28  1  0  0  0  0
 25 33  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 64  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 37  1  0  0  0  0
 35 67  1  0  0  0  0
 36 37  2  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
M  CHG  2   7  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24867860

> <PUBCHEM_CONFORMER_RMSD>
1.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 1.51
10 -0.9
11 -0.9
12 -1.11
13 -0.73
14 0.03
15 0.28
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.56
21 0.42
24 0.57
25 0.19
28 0.18
29 -0.18
3 -0.55
31 -0.15
32 -0.3
33 0.91
34 -0.15
35 -0.15
36 -0.15
37 -0.15
4 -0.68
5 -0.68
50 0.42
51 0.4
52 0.4
53 0.4
6 -0.68
61 0.37
64 0.15
65 0.27
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.95
8 -0.95
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 11 acceptor
1 13 donor
1 14 cation
1 14 donor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 33 anion
3 23 26 27 hydrophobe
5 14 29 30 31 32 rings
6 2 15 16 17 18 19 rings
6 30 31 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
017B741400000001

> <PUBCHEM_MMFF94_ENERGY>
71.7046

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.679

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 17629164329918758510
12422481 6 17695387962499416515
12788726 201 18196631081660469279
13615921 28 17687180202792415902
14114206 34 17974547380732829708
14279260 333 17542510878732966516
14713325 29 18199761408497481078
15274700 242 18043514218496318864
15297060 5 17703801361752074051
15444296 8 17255174345209623278
15664445 248 17118909257548622110
20764821 26 16535938223782342813
25265897 201 16408133741065456519
35225 105 17556540461738448135
469060 322 15937523943624837590
5080951 261 18198318815668006148
57527306 92 18051128400226167739
57527585 103 16812076729561527536

> <PUBCHEM_SHAPE_MULTIPOLES>
691.66
7.23
5.9
3.92
8.18
0.53
-1.94
-6.23
0.41
-3.88
1.21
0.83
2.92
-2.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1426.793

> <PUBCHEM_SHAPE_VOLUME>
398.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$