11953814
  -OEChem-06042102483D

 49 48  0     1  0  0  0  0  0999 V2000
   -1.5060   -0.6938    0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -1.6025   -1.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    3.2581    0.2439 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4018    1.4048    1.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -0.0389   -0.0544 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.9910   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.3798   -0.7604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5270    0.5851    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -1.1359    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -0.7001   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.3784   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -2.1669    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -0.8446    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.9751    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -1.0716    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -1.4141   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    0.2438   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    2.0747    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    0.0133   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.3144   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488    1.7758   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.4313    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -0.0197   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8436    1.3652   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    1.0130    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921   -0.1933    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -0.6883    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611   -1.9377    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967   -1.5963    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -1.3232   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7538    0.0883   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -1.3348   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    2.1544   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.9114   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -0.3449   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.1719    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -2.8495   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.6463    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -2.9368    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -1.3064    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.5460    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -1.7615   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    0.7260   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    0.9288    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   -0.6839   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842   -0.4459    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545    2.0246    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241    1.7816   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043    1.1265   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11953814

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
98
60
74
43
30
69
91
35
2
25
61
76
45
12
11
54
6
105
81
79
40
93
7
3
102
101
55
63
19
36
5
94
4
20
64
31
24
57
99
87
77
23
66
59
47
56
38
62
90
83
85
26
17
97
86
52
96
27
78
65
10
29
8
15
104
72
73
34
39
88
49
48
21
50
89
44
14
84
68
51
106
16
28
92
71
41
67
13
33
18
58
82
95
22
42
70
53
46
80
75
32
103
100
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
14 0.06
16 0.66
18 0.91
2 -0.57
3 -0.9
4 -0.9
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
3 12 13 14 hydrophobe
3 15 17 19 hydrophobe
3 3 4 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00B6669600000001

> <PUBCHEM_MMFF94_ENERGY>
43.9778

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.664

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18040713645382651426
10670039 82 18263374616586043740
10730089 173 18411139143614861494
10906281 52 18127127473315009117
11112241 14 16913670431584623744
11578080 2 16952232241379145189
12011746 2 18410002248285948431
12596602 18 16877939465083080104
13533116 47 18336542725810643410
13899415 154 18202283602271876761
14341114 328 18337670823790896418
14787075 74 18260543424613515363
17492 54 18337374003107118263
21652331 79 18408321065037149366
23198884 109 16988569009191806242
23402539 116 18201715158992188070
23419403 2 17170146800098570481
23558518 356 17689149019990484787
23559900 14 18268144439323991088
537710 114 18408323272101765332
5486654 2 18335423469437277770
59682541 35 17895484720968453147
59755656 520 17603583050165704090
81228 2 17691700987211502649

> <PUBCHEM_SHAPE_MULTIPOLES>
383.13
12.95
2.47
1.12
15.82
0.85
-0.12
2.58
-1.91
0.58
0.48
-0.67
-0.11
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.471

> <PUBCHEM_SHAPE_VOLUME>
237.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
