60378779
  -OEChem-04192409353D

 44 45  0     0  0  0  0  0  0999 V2000
    4.1057    3.8204    0.5982 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    0.0951    2.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -3.3673    1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842    1.3014   -0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -2.2174   -0.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -1.2271   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.1186   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -2.5081    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -0.7351    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -2.9592   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    0.4463   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    1.0416   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -1.7266   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    0.0146    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -1.4667    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.8001   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    1.6967   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.2918   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.6989    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    0.6335   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634   -0.1161   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    2.6194    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    1.1542    2.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0146    1.1913   -2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -1.1407   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -1.5870   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -2.2671    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -3.7127    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -3.4639   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -0.2607   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    0.8199   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -1.4187   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -1.7894    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -1.3902   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    1.9526   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    3.0122    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    1.2831    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -0.2136   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    1.0603    3.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    2.1242    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    1.0942    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    1.7850   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2747    0.1588   -2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2805    1.6190   -2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  2  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 17 22  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60378779

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
60
18
37
23
21
40
28
4
81
53
25
72
43
49
58
75
54
15
67
82
33
47
12
42
2
57
22
78
27
31
71
52
8
24
44
11
59
29
35
13
3
63
69
62
76
17
61
56
50
9
77
5
32
6
45
16
10
39
70
36
66
34
68
48
26
51
19
73
80
74
65
14
64
46
79
20
7
41
55
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 0.3
11 -0.15
12 -0.15
13 -0.14
14 0.08
15 -0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.19
23 0.28
24 0.28
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.36
5 -0.66
6 0.44
7 -0.14
8 0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 7 11 12 17 18 22 rings
6 9 14 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03994E9B00000001

> <PUBCHEM_MMFF94_ENERGY>
87.1256

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18267585891395088712
12166972 35 18128526064183392003
12769317 202 18412539929412161508
12788726 201 17132121200000977305
13402501 40 18040995107426825708
13590594 115 18052550872278196162
14251764 30 8646229085369762192
14468879 13 17967817180113013721
14848178 96 18341054124560462068
18219364 16 18188227479612926323
19026451 147 17988914552970211459
192875 21 18200031724811377730
20511986 3 17775558728390140377
21033648 29 17603594014667954247
212916 134 15936412204762661939
21315763 76 18342736308509857976
2132832 1 18057599859125525602
21388113 180 18261953058634581613
21864079 5 17843991185193066026
22122407 14 18050868623867452825
22749437 52 18198352938486678136
23559900 14 18263638468568828787
469060 322 17828499285929009691
474 4 18412547617361540402
495365 180 17822289033559287827
574716 61 18201995534599429735
5895379 119 17272867411281811490
6328613 192 18193003836636741916
6609424 69 15101909005050848152
7471813 234 18128530453829638546
9981440 41 18124872623858240346

> <PUBCHEM_SHAPE_MULTIPOLES>
464.05
11.66
3.49
1.86
7.88
0.28
0.94
-7.29
-5.05
-5.95
0.64
2.57
-0.46
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.322

> <PUBCHEM_SHAPE_VOLUME>
263.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$