128145
  -OEChem-10221911543D

 43 42  0     1  0  0  0  0  0999 V2000
   -0.6234    0.1671    0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.3327   -1.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    3.0720    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    3.0905    0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    0.9100   -0.9371 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4373    0.8634    1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -1.5029    0.2784 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0243   -0.0331    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    0.3180   -0.6052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4095   -1.8867    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -2.2399    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -1.9955   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.7760   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -1.2583   -0.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6798   -0.2443    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -0.1620   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -0.9675    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    2.7089    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -2.6895    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    0.4065    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    0.4275   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    0.2681    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -0.2719   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -2.9725    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -1.3820    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -1.5560    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -1.7791    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -3.2846    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -2.2196   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659   -3.0105   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -1.3318   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -2.0387   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    2.0621   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    1.9470   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -1.1913   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -0.5124    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    0.7717    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -1.7133    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -1.0832    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -2.8239    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -2.9342   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -3.4133   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    3.6721    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 43  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  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
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
128145

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.5
11 0.5
12 0.5
13 0.06
15 0.06
16 0.66
17 -0.11
18 0.66
2 -0.57
20 0.91
3 -0.65
4 -0.57
43 0.5
5 -0.9
6 -0.9
7 -1.01
8 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 3 4 18 anion
3 5 6 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001F49100000001

> <PUBCHEM_MMFF94_ENERGY>
45.3031

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18340479066846196762
10616163 171 18338798909963030846
10670039 82 18262532459192792476
10906281 52 18201164248270233237
11265709 11 18340487893557871367
11405975 8 18194117422244176978
12173636 292 18193837042009373173
12553582 1 18339088206280916007
12596602 18 17822832266114465152
12633257 1 17973715879739293834
12930653 34 18410854322294560014
13140716 1 18047758388228016042
13583140 156 18059561461200471666
14081887 123 18410567396898557098
14178342 30 18188493471643958902
14289901 80 18409448055617908434
14787075 74 18189616223302863258
17349148 13 17167868586283181758
20510252 161 18409449154955443483
20645477 56 18118970195693801701
20671657 53 16805602620197102847
21339142 149 17968102992705889785
2297311 6 18339939185325431790
23402539 116 18410569626266437871
23419403 2 18118944005489782877
23503958 25 18059562599483168496
23557571 272 18270135547148437076
23558518 356 18187655647699012795
23559900 14 18053376605368568986
312423 11 18113905923036539774
5104073 3 18337382739566263122
5283173 99 18115569497024784589
58051976 378 18410008858167004406
81228 2 18337686213344370565
9709674 26 18126564509743586446

> <PUBCHEM_SHAPE_MULTIPOLES>
371.39
9.55
3.33
1.14
9.96
1.62
-0.24
-1.54
2.05
-3.28
0.69
-0.33
-0.09
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.434

> <PUBCHEM_SHAPE_VOLUME>
225.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$