56200637
  -OEChem-05082413043D

 49 50  0     0  0  0  0  0  0999 V2000
   -1.4881   -3.2753   -0.0675 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -1.3678   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    1.4433   -1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    1.0601    1.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    2.1624   -0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    2.4457    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.4332    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    1.3922   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.5929    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    0.5725   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    1.0274    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    0.1174    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    2.9873    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    1.0276   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    2.1223   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    0.5722    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.1173    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    1.5105    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    0.5812   -2.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9970   -0.3755   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -1.8431   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -2.1311    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -2.0389   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -2.6147    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724   -2.5228   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -2.8106   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705   -0.0867   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    0.9971    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    2.1134   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    0.8551   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -1.2573    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677   -0.0608    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    2.7869    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    3.9918   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    3.0479    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    1.3461   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    0.5678    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -0.2333    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    2.8093   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    0.9752   -3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2089    1.2154   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -0.4345   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6170    0.4177   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -1.2365   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837   -0.6992    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -2.0212    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -1.8146   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -2.8439    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -2.6742   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 40  1  0  0  0  0
 19 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  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56200637

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
10 -0.14
11 0.09
12 -0.14
13 0.36
14 -0.15
15 0.57
16 -0.15
17 -0.15
18 0.54
19 0.14
2 -0.36
20 0.14
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.19
3 -0.57
33 0.37
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.57
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
6 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 10 11 12 14 16 17 rings
6 21 22 23 24 25 26 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>
10

> <PUBCHEM_CONFORMER_ID>
03598DBD00000001

> <PUBCHEM_MMFF94_ENERGY>
62.1171

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18411979126689291226
1100329 8 18410008879525640370
12156800 1 16910269637671385530
12422481 6 17904794367631245843
12592029 89 18333731333826695361
13583140 156 17603871100035276962
13947920 75 17704069638278109380
14251757 17 17676482792368183697
14251764 3 17530965782637477271
14787075 74 18131345297827419963
14840074 17 18343866610647526325
17138139 8 17771885389000971519
17492 54 18410015442230133904
20645477 70 18334575745856412865
21197605 99 18194973069750078803
21304304 249 18336264561979138338
21315764 371 17274809268753794810
23227448 37 18336266846163521307
238 59 18409162234186885685
3298306 158 18261390087437730353
338550 245 18117561944710493711
3680242 22 18335986363324009682
463206 1 18340203093859592725
6287921 2 17629777672744614534
6669772 16 18054491775998726808

> <PUBCHEM_SHAPE_MULTIPOLES>
500.22
10.06
3.61
1.62
4.87
1.36
-0.21
-2.02
-0.79
-2.62
-0.29
1.13
0
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.377

> <PUBCHEM_SHAPE_VOLUME>
283.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$