17466281
  -OEChem-06192423203D

 45 47  0     0  0  0  0  0  0999 V2000
    0.6323   -1.2931   -2.6813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    1.8083    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -2.3784   -0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    0.6486    1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056    1.7705    1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    0.1018    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -0.1985    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -0.9637   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -1.6194    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    1.1482    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    1.8790   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -0.9417    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    1.8798    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874    2.0357   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.3171    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    1.2296    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.6054   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    2.6844   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -2.5084   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    2.0851   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    1.4489   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.0489   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -3.1143    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    0.6812    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -2.1953   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -3.2607    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -2.8013    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.3478   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -1.7308   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -2.2969    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -0.8620    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    1.5177   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    2.9327   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616   -1.2701   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298   -0.3315    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518   -1.8136    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    0.6621    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    3.1512   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    3.2593   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    2.6433   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533    1.4802   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -3.4854    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -1.8410   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -3.7336    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -2.9140    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  2  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17466281

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 0.57
11 0.34
12 0.3
13 0.08
14 0.03
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.18
21 -0.14
22 0.18
23 -0.15
24 0.71
25 -0.15
26 -0.15
27 -0.15
3 -0.36
37 0.15
38 0.15
39 0.15
4 -0.23
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.57
7 -0.66
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
6 13 14 15 16 17 18 rings
6 19 22 23 25 26 27 rings
6 4 14 15 20 21 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
010A83A900000003

> <PUBCHEM_MMFF94_ENERGY>
89.2148

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.551

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18196934585919625046
11513181 2 17917989430429623607
11578080 2 17750785559322175805
12156800 1 17028578136512833710
12422481 6 18124286377912470010
12592029 89 18408891758410469201
12633257 1 18041546048846956514
12788726 201 17835812167465771076
13140716 1 17980196710468599465
14790565 3 18264213667631801988
15420108 30 18201147785391374015
17093844 170 18412552024309034228
20691752 17 18114190687783762127
20905425 154 18272089391995475671
21421861 104 18053684485508751889
3052486 1 18263659505259823310
338550 245 18408887321841108012
57091435 65 18263084327286830411
57527358 35 14354857984288796685
6287921 2 17915185607064234583
7064713 232 18343295959686043608

> <PUBCHEM_SHAPE_MULTIPOLES>
523.19
8.5
4.35
1.54
6.86
1.95
-0.63
-2.81
2.46
-1.29
-0.08
-0.83
0.39
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1109.879

> <PUBCHEM_SHAPE_VOLUME>
291.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
