139594634
  -OEChem-09162607343D

 40 41  0     0  0  0  0  0  0999 V2000
    4.4965   -1.9020    0.2300 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -4.5389   -0.0219 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -4.2372    0.4299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -3.6699    1.8802 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.8904    0.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -0.4795   -0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -0.8136   -0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -1.8623    0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -2.9733   -0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -1.8725    1.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.0232    0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    1.8870   -1.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    2.9124    0.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -0.0062   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    2.4301    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    3.2254    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -2.2989   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.2760    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    0.2407   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -2.0520   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    2.6651    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    4.6045    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.7821   -1.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -3.6563    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    1.2585   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    5.1385    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    4.2576    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.1127   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    0.6924    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -1.4723    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.2174   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -2.8349   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    5.2731    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894   -0.5906   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    1.7390   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    1.1673   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    1.8647   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    6.2103    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    4.6234    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838   -2.6529    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  2  0  0  0  0
  6 28  1  0  0  0  0
  7 28  2  0  0  0  0
  8 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 22 26  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 25 28  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139594634

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
84
22
103
19
42
45
31
9
27
73
39
98
79
90
68
41
49
50
10
95
32
64
67
62
13
46
96
63
35
100
65
56
86
55
80
24
37
28
4
69
61
16
43
91
97
30
18
8
40
12
1
57
34
77
102
36
44
15
6
51
70
47
26
7
21
89
81
94
23
54
92
99
88
11
25
85
93
3
5
20
76
17
87
14
52
72
66
59
78
75
48
74
53
82
101
60
29
83
71
33
58
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.67
10 -0.65
11 -0.6
12 -0.73
13 -0.62
14 0.1
15 0.41
16 0.09
17 -0.14
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 0.54
22 -0.15
23 -0.15
24 1.16
25 0.36
26 -0.15
27 0.16
28 0.66
29 0.4
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
38 0.15
39 0.15
4 -0.34
40 0.5
5 -0.57
6 -0.33
7 -0.57
8 -0.68
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 11 cation
1 11 donor
1 12 donor
1 13 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 13 15 16 22 26 27 rings
6 14 17 18 19 20 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08520B8A00000002

> <PUBCHEM_MMFF94_ENERGY>
71.1112

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.957

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18411136909957892169
11227688 84 18054221313523313612
114674 6 17472142155275023770
12107183 9 18053972764320249731
12160290 23 17914921762817653685
12553582 1 18341063993993966094
12788726 201 18339928121331343709
13140716 1 18339083790848462863
1361 2 16393522447129429375
138480 1 15816505719529552084
14659021 117 18338223878635436032
14844126 61 18264772069324828120
14866123 147 18123749755754793579
15927050 60 17549539605090493029
16120349 306 17690556390652800384
16719943 64 17833838166437770010
16728300 4 17463698584874157721
19611394 137 16319245368943970611
20775530 9 18261675999036835534
21133410 32 16155700062332530866
22440779 20 17025466497785246491
229767 44 17614271170607446546
23559900 14 18191576656497917542
23728640 28 18122351181101442240
3178227 256 18053114934676516993
4015057 19 18195511813594861511
4017518 198 17548978854271779510
5265222 85 17761514495255363164
5309563 4 18052543454210124302
613672 6 18267847540739548434
621550 34 17112125799460703167
6433294 58 17904481058082811510
9795274 37 18263361567478300830
9981440 41 17688882938466921449

> <PUBCHEM_SHAPE_MULTIPOLES>
508.1
8.42
7.88
1.21
16.54
1.86
0.05
2.92
0.19
-9.19
-2.41
-0.16
0.57
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1070.338

> <PUBCHEM_SHAPE_VOLUME>
287.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$