6426851
  -OEChem-06042102463D

 40 39  0     1  0  0  0  0  0999 V2000
    0.4998    0.5555   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -0.8632   -1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -3.5384    1.0715 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4183   -2.4663   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    1.8249    0.1295 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7580    0.4611    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -0.2305   -0.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7767    2.6875    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    1.7669   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    2.5219    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -1.6638    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.0287   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.6148    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.1197   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -2.6474    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    0.5924    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.7637    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    0.5668    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992   -0.0998    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -0.2822   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    2.5095    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    2.5379   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    3.7367    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    2.7666   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    1.4813   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    1.0518   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    3.5134    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063    1.9099    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    2.6030    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -1.6314    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -2.1582   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    2.0583   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    1.0275   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    1.3469    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -0.2198    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    0.4446    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    1.5414    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -1.5536    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7777   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -1.0193    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6426851

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
111
122
77
39
102
58
94
21
119
92
23
98
74
131
108
87
121
99
76
15
123
101
118
18
30
109
107
59
22
126
88
38
20
54
65
129
106
86
52
120
93
33
45
71
47
40
125
110
55
36
17
28
48
85
127
2
68
7
128
130
62
124
69
81
117
4
64
56
75
105
9
24
96
10
46
34
31
91
26
63
25
1
84
114
14
53
104
16
60
90
78
73
95
103
97
35
80
112
32
70
3
89
29
50
57
115
79
100
42
5
82
6
11
44
51
41
66
19
113
27
116
37
12
61
43
13
72
49
67
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.06
14 0.66
15 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>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 13 16 17 hydrophobe
3 3 4 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
006210E300000008

> <PUBCHEM_MMFF94_ENERGY>
49.0311

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17903930954565807663
121448 382 18196347304644461517
124424 183 17846492587843534704
12500047 106 18338230475731413776
12532896 13 18340212877789668919
12553582 1 17906182006944959062
13140716 1 18051139382472828971
13380535 76 18200309914369858308
13538477 17 18333450967331400604
13583140 156 16877666746748782629
136203 1 18338521944780673827
14178342 30 18334562565255591282
14817 1 13107610919281208471
15295992 7 17703783709146019296
15309172 13 18190462653619024364
15852999 172 18270957943017124004
16752209 62 18261376888882040347
16945 1 18339657722927635301
18186145 218 18126290735511180308
19765921 60 17843679959310621121
20097449 115 17833558168734396595
20369508 70 17326610804982248203
20510252 161 18266454485171179354
20600515 1 17480046497254580834
20711985 344 18265913516723417127
21524375 3 18127407856673427893
23184049 29 18264489675114443112
23402539 116 18342444950866127717
23419403 2 17343201220227112537
23557571 272 18271533099542199084
23559900 14 18340477963540663904
23598294 1 18263378030198644850
257057 1 17978507868808139743
2748010 2 18121241804260334621
305870 269 17905042556194472116
3071541 236 18408597063381885933
5706482 22 18338510842179307209
58807428 26 18193839236658254521
5902787 121 17615410693596592155
6992083 37 18040435473478203036
7364860 26 17475235695848942825
74978 22 18335137596741110284
7615 1 17895478149921873068
81228 2 18339092595700185827
84936 182 17623286065947683561
88987 49 18337406992909018644
9981440 41 17488437772750739746

> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
5.86
3.5
1.31
4.72
2.64
0
-2.12
-0.77
-4.08
-0.71
0.25
-0.14
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.469

> <PUBCHEM_SHAPE_VOLUME>
198

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
