44241710
  -OEChem-05251304473D

 73 76  0     1  0  0  0  0  0999 V2000
    5.3382   -1.9741   -2.5750 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.1911   -2.7273 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845   -0.8921   -1.4951 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    1.6228    3.1959 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    1.7795    2.7897 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    2.8612    1.5565 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    4.0531   -1.5462 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5241    0.8852    1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166   -2.6044   -1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -2.2365    1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    0.2673   -0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -1.4849   -0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -1.5107   -0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115   -0.5479    0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6690    0.5061    0.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3442    1.6871   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8179    1.6670   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739   -1.4078   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399   -0.1740   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.7697   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    0.3404   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -2.6794    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -1.0005   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -1.8649   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -2.1236    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -1.5955    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.3095   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -3.2038    2.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -3.9243   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -1.3601   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -0.4969    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -1.7091   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    2.0034    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    1.5427   -2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    0.4885    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -0.7239   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    0.3750    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295    2.9307    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    1.7808    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214    2.4702   -2.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645   -0.8449   -1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.6638    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    3.1641   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653   -1.1674    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6982    0.1597    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093    2.6435    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7691    1.5254   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945    2.0331   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    2.3056    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483   -0.9016   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247   -1.6924   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7033    0.0970    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    1.8198   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6307   -3.1373   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -2.9255    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -2.4523    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -4.0554    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   -3.5455    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -4.5790    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -3.7593   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -4.5138    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -0.5648   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -1.1206   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -2.2754   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -0.3921    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -2.5560   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    1.0255   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875    1.1435   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    3.4823    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    2.0322    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    0.7424    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.4089    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    2.6542   -3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 41  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 42  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 15  1  0  0  0  0
  8 52  1  0  0  0  0
  9 18  1  0  0  0  0
  9 54  1  0  0  0  0
 10 25  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 19  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 24 55  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 35  1  0  0  0  0
 31 65  1  0  0  0  0
 32 36  2  0  0  0  0
 32 66  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  2  0  0  0  0
 34 67  1  0  0  0  0
 35 37  2  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 68  1  0  0  0  0
 38 43  2  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 43  1  0  0  0  0
 40 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44241710

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.34
10 -0.57
11 -0.84
12 -0.62
13 -0.48
14 0.37
15 0.28
17 0.37
18 0.28
19 0.41
2 -0.34
20 -0.15
22 0.2
23 0.12
24 0.16
25 0.57
26 -0.14
3 -0.34
30 0.3
31 -0.15
32 -0.15
33 -0.14
34 -0.15
35 -0.14
36 -0.14
37 -0.15
38 -0.15
39 0.14
4 -0.34
40 -0.15
41 1.16
42 1.16
43 0.19
5 -0.34
52 0.4
53 0.15
54 0.4
55 0.15
6 -0.34
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.19
73 0.15
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 11 12 19 cation
3 22 28 29 hydrophobe
5 11 14 15 16 17 rings
6 12 19 20 21 23 24 rings
6 26 31 32 35 36 37 rings
6 27 33 34 38 40 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
02A3132E00000001

> <PUBCHEM_MMFF94_ENERGY>
158.2334

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18409449177084472382
10581848 31 18187363178118182501
11513181 2 17982172524532657470
11828532 37 18339651126248869518
12107698 1 17203331066242044536
12128747 34 18201709666188082593
12156800 1 12186055334814027424
12422481 6 18187628216228319593
1361 2 18186240653754531244
14020679 6 17458347464019690307
14068700 675 18412830161616543124
14114211 68 17968955097481223418
14849402 71 18041574598085345661
14955137 171 18131633391860300381
15001296 14 17969223506671495805
15264996 19 17912664414255012152
15324884 4 18124049072664748370
15439362 3 17971487435773837300
15840311 113 18060700594207885361
15927050 60 17903647611220229902
15968369 153 17907295808335331755
16728300 4 13396960259236683516
17492 54 17531257175062900788
19315092 285 15431422946274401184
21033648 29 18341607178903809738
23559900 14 18413112770437759269
24771293 8 18337661022702095385
3411729 13 18342728642045963105
394071 54 18411132528990783489
4093350 32 17418373605783199660
513532 50 18343864416114540342
5265222 85 17109337425046674924
86090 222 18410288129688102234

> <PUBCHEM_SHAPE_MULTIPOLES>
801.45
16.97
4.03
2.4
26.81
0.24
-0.56
-0.83
1.35
-2.47
-0.03
-4.1
0.74
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1742.04

> <PUBCHEM_SHAPE_VOLUME>
442.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$