60149
  -OEChem-05042420533D

 57 61  0     0  0  0  0  0  0999 V2000
    3.2285   -5.5689    0.1795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9974    4.2057    0.1866 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2205    2.4999   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.0797   -0.4966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    0.2697   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6691    0.5198    0.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8323    0.9276   -0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -0.8930   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -0.2834    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -0.3606   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.4807    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -0.5554   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.6954   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -0.0657   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -1.7188   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394    0.6271    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    0.5151   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752   -1.0862    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3976   -0.6464    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -3.1266    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8604   -0.3095    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770   -1.7937    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.2680    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5306    1.4445   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -3.8473    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -3.1891    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    2.5043    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    1.0065   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820    3.5005    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    2.0026   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    3.2497    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.9740   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    0.7898    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -0.7435    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -0.8749   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    0.7066   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.0291    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -1.5472    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.6279   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -0.1075   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359   -1.1247   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    0.3876   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943    0.2083    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    1.6920    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    1.5154   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1888   -0.8187    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0836   -1.5191    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -3.6455   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760   -1.0747    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4048   -0.1407    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469   -1.3427    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6567    1.3977   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -3.7559    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    2.7301    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    0.1174   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    4.4699    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510    1.8190   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60149

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
11 0.27
12 0.27
13 -0.18
14 0.27
16 0.3
17 -0.3
18 -0.15
19 0.3
2 -0.19
20 -0.15
21 0.3
22 -0.15
23 -0.02
24 0.69
25 0.18
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.19
4 -0.81
45 0.15
48 0.15
5 0.33
51 0.15
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.66
7 -0.73
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 cation
1 5 cation
1 7 donor
5 5 13 15 17 18 rings
5 6 7 19 21 24 rings
6 15 18 20 22 25 26 rings
6 23 27 28 29 30 31 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
0000EAF500000001

> <PUBCHEM_MMFF94_ENERGY>
75.595

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.765

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186800314206011681
10165383 225 18261117409387427372
10411042 1 17906453230578974354
10554248 39 17917138395881809581
10595046 47 18342737417070297795
10835480 77 18408323298467590369
11181472 205 17986684679930066561
11297750 10 17752195094769756094
12730499 353 18407762543010562790
13248334 5 18338798915049561730
13533116 47 18337393742824432595
13540713 4 17678443191319070645
13878862 14 18267003021051247485
13955234 65 18336823105169935802
14347424 109 18335417916176354971
14400156 413 18337662040947611029
14461889 52 18041286568698313299
14565420 104 18408601496110083954
15131766 46 18271234045011560805
15152005 77 12252995534979666760
15183329 4 17346599677852038601
15276724 80 18339925910009534441
15419008 91 17749659720014659429
15439362 3 18341051926306982692
15475509 35 16588854673754786818
1577012 14 18060132163859902645
15890870 6 18339365287981284672
16120349 18 18410852153388433373
19315958 150 18335989722964478427
19427546 62 18409450314881969522
1979834 28 18040999566040618468
20157964 124 18411703175003327178
20505436 4 18059291071339544246
20691028 202 17978508960374404948
21049683 271 18116441350064812390
21130935 74 18335426725914148955
21344244 78 18128523874367113850
21814621 53 18041570127166555761
23522609 53 17703244935996232113
23523787 8 15410343268746487780
23845131 108 18336269063042087626
24771293 8 18040715917984659085
249057 25 17845375449569645881
255183 451 17842003187347293398
3178227 256 18335695019594108058
397830 11 18260555554392255475
4073 2 18334579087905562851
4093350 32 18335137583391842026
4144715 1 18260276222683288137
44555599 121 18129386999685410481
4516262 110 18339916108092078396
5080951 261 16516521270134502643
5385378 56 18409163333951773024
5912855 24 18272079561322497671
6697151 62 17685747173958998791
9962374 69 18338507539239752019

> <PUBCHEM_SHAPE_MULTIPOLES>
606.77
23.59
5.13
0.96
56.15
3.59
-0.21
-17.43
2.74
-15.04
0.71
0.77
0
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1315.523

> <PUBCHEM_SHAPE_VOLUME>
335.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$