2746237
  -OEChem-09182623543D

 38 39  0     0  0  0  0  0  0999 V2000
    1.3860    0.7390    2.1364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -1.5076   -0.5825 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    2.2642    0.3627 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    0.3911    0.0138 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    1.4101   -1.6365 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   -1.8093    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -1.3734   -0.8486 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -1.6120   -0.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296   -2.6581   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -2.6940   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -1.9215    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -1.0873    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    0.1157    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    0.3355   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    0.8372    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -1.0272    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    0.2965   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -0.8826   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542    1.0821   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677    0.5283    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    1.3345   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7324    1.7982    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    2.6044   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    2.8361   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -3.4199   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -2.8899   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -2.4599    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -3.7012   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -2.9743    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -1.8554    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.7294   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    1.7896    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   -1.3244   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581   -0.2678    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    1.2070   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438    1.9786    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260    3.4150   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373    3.8252   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2746237

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.23
11 0.37
12 0.17
13 0.18
14 -0.14
15 -0.15
16 0.54
17 0.09
18 0.16
19 1.16
2 -0.46
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.34
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.34
5 -0.34
6 -0.57
7 -0.73
8 -0.62
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 acceptor
1 7 donor
1 8 acceptor
6 17 20 21 22 23 24 rings
6 8 12 13 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0029E77D00000001

> <PUBCHEM_MMFF94_ENERGY>
49.9734

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187368714636033347
10670039 82 18411410748255728487
11796584 16 9511198329641076375
12166972 35 12319728181181248395
12596602 18 17022620858544625737
13167372 99 18334573556060960102
13402501 40 18271240526670591537
13944108 23 17551512146474133145
14251752 14 18413106156810732186
14251764 75 18196658393863971777
14347329 18 18412537696060595913
14848160 23 8790884068971513159
14931854 50 17703506589477429017
15183329 4 17203613674536337218
15188451 53 9295289426165110867
15519825 34 16371590192874879337
16110190 28 18186525406113172701
16992727 255 18411141346659304064
17857418 61 10519714392503347254
18608769 82 18339364171321046691
21033648 29 18271796943683285619
21302155 148 18334298639277959741
21424621 283 18186802513144715522
22289505 5 17989488520142494386
270888 7 18410291368378201503
2838139 119 18341325695447875430
392239 28 15430037703083257230
44249763 50 17916571163297633282
508706 21 18199453515551251603
5104073 3 17894627032932079947
5911458 16 17822587096005658236
59682541 35 11169913935980434014
6327066 14 18339074892425020007
6328613 192 18342740727830843008
636775 72 18195522821643604432
7288768 16 17894630349221819371
7808743 9 18409162221260071531

> <PUBCHEM_SHAPE_MULTIPOLES>
461.98
19.67
3.12
1.19
2.91
0.3
-0.31
-15.06
2.55
-3.2
0.53
0.72
-0.2
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.726

> <PUBCHEM_SHAPE_VOLUME>
269.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$