18134741
  -OEChem-04192418003D

 46 48  0     1  0  0  0  0  0999 V2000
   -0.3719   -2.3624   -1.0514 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -2.6749   -0.3589 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -1.0879   -1.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -3.5648   -1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.5349   -1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    1.3722    0.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    1.9630    1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -2.6245   -0.1590 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6380    1.9644   -0.6420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -1.4418    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -0.8664   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    0.3455    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -3.8089    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    1.4992    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    3.0729   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -2.1575    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    2.6211   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    2.2992   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    1.8889   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    1.7958    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    2.5260    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -1.6633    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    2.1079    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    1.2093   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -1.7099    2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -2.2380    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -0.6831    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9526   -1.7083    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.6460   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -0.6108   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308    0.0499    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    0.7111   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -4.6714    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -4.0787    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -3.6017    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    3.5891   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    3.7905    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    1.5342   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    2.3644   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    2.7797    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.2850    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    2.0323    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    1.8607   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.1698   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -1.3718    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544   -2.3864    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  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 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18134741

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
61
10
34
32
40
22
23
4
44
46
60
18
54
56
39
15
7
2
20
55
58
19
64
42
14
21
26
17
13
63
6
53
5
45
33
8
25
50
35
16
27
41
9
36
47
49
59
24
29
30
3
62
37
51
28
38
57
11
31
43
48
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.5
10 0.36
12 0.06
13 0.36
14 0.57
15 0.44
16 -0.02
17 -0.14
18 -0.15
19 0.08
2 -0.08
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 0.56
25 -0.15
26 -0.11
3 -0.65
38 0.37
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
45 0.15
46 0.15
5 -0.36
6 -0.36
7 -0.57
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
5 2 16 22 25 26 rings
5 5 6 19 20 24 rings
6 17 18 19 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0114B6D500000001

> <PUBCHEM_MMFF94_ENERGY>
39.5555

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.847

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18337382855393157880
11513181 2 18130501920991147990
12156800 1 15945202949907138179
12422481 6 18119500225524383024
12633257 1 18193838128968051177
13122387 1 18049718516896636067
13140716 1 18266742385714441881
14251757 17 17844554238668820644
17492 54 17756169803354715686
20905425 154 18410579482751814269
21421861 104 17909011819215348073
238 59 14164237448556061118
3052486 1 18047464806044407584
35225 105 18127670824678387881
463206 1 18335706052304567713
57091435 65 18410013200014664306
6287921 2 17840875070661396611

> <PUBCHEM_SHAPE_MULTIPOLES>
503.46
6.13
5.28
1.66
2.36
1.88
0.05
-0.84
0.76
-0.19
-0.43
-0.72
0.18
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1035.653

> <PUBCHEM_SHAPE_VOLUME>
292.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$