3621685
  -OEChem-09042101443D

 33 32  0     1  0  0  0  0  0999 V2000
    0.4551   -1.3182    1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    2.3121    0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869   -0.5437    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    0.1293   -1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -0.3742   -0.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -2.6978   -0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -0.5845   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    0.9539    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -1.2433   -0.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3913   -1.0030    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    1.5563   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    1.5616    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.0125    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8049    1.4021    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -0.1382   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.9876    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -0.8584   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    1.2276    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -0.9025   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    2.6502   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627    1.3044   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571    1.2167   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    1.3467   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    2.6486    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    1.1536    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -0.7295    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -0.1336   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -2.9261   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -3.1199   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    1.5074    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342    1.6864    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497    2.0699   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -0.6038   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3621685

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.57
13 0.36
14 0.28
15 0.66
2 -0.68
27 0.37
28 0.36
29 0.36
3 -0.65
32 0.4
33 0.5
4 -0.57
5 -0.73
6 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 15 anion
3 8 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0037433500000001

> <PUBCHEM_MMFF94_ENERGY>
18.1636

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
11715629 250 18343302539607394268
12162725 195 18411140203844029690
14250199 8 18338524036202867508
15276787 5 15213286552494850864
15775835 57 17988647427811533000
16945 1 18411430517763228114
18186145 218 18187933841299402162
192875 21 18334570282853282204
21028194 46 18334860553996322312
21499 59 18341609373505354190
21524375 3 18410012182555684746
21947302 44 18261404342576552082
230 275 18261401048383946380
23402539 116 18058159704134193636
23557571 272 17914622901955643182
23598291 2 17770235859292222423
25610 137 18412548725731777331
328317 168 17986949842193731928
353137 74 18409725158122693921
474 4 18261401065194823300
537710 114 18339929315532958657
6333272 397 17822577208441789602
6992083 37 17193491338652468426
7364860 26 18271811155719686950
7832392 63 17909557159686239184
81228 2 16954265418340904875

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
6.59
2.19
1.19
1.09
0.26
-0.06
-2.05
-0.55
-1.27
-0.06
0.2
-0.09
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.361

> <PUBCHEM_SHAPE_VOLUME>
168.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$