168379
  -OEChem-06042102393D

 37 36  0     1  0  0  0  0  0999 V2000
   -0.1912   -0.4746    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -0.8780    1.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    3.7804   -0.1402 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7453    1.8440   -1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -0.7293   -0.1402 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9345    0.6123    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.4358    0.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9586   -0.5100   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -1.4057    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -1.6139   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    1.7434    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -0.8200    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -1.1359   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    2.5243   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -2.6136   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.7591   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    1.0610   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    1.2437    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543    0.0126    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    0.1438   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -1.4783   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -0.0427   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -1.7364    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -2.2833    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -0.7012    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -1.0171   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -2.3409   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536   -2.2081   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.5808    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    2.3966    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -0.5321   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -2.8610   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -3.2490   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -2.8738   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045   -0.9262   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    0.2979    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -1.3484    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 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
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
168379

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.66
13 0.06
14 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>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 13 15 16 hydrophobe
3 3 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000291BB00000010

> <PUBCHEM_MMFF94_ENERGY>
48.6628

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17472982177869140533
11322862 65 17840322020544276135
116883 192 18341049618780838813
12138202 97 18051694339423520988
12553582 1 18411132558549606743
14181834 199 17831006197729925636
14648413 74 17975130160856126649
14817 1 15983173334136958136
15502708 8 18266179435265317148
15848700 24 18343291579045787119
15852999 172 17481403999230970606
15906896 17 17973170530076483529
16945 1 18195798579332495956
20339313 130 18337679731880005395
20361792 2 18339926016570865931
20645477 70 17763451117278672679
20711985 344 18263648376814903928
21285901 2 18199751345573255687
21339142 126 18340209596371597962
21501502 16 18117280259770995798
21524375 3 17467915164500673440
23402539 116 18334858346678791150
23419403 2 17200754944520320161
23526113 38 17969495094807135691
23552423 10 17837486719664976811
23557571 272 18341325631028517232
23598291 2 18128260188981399151
2748010 2 18269822263290386952
6992083 37 18272384082992692531
7364860 26 17908422807452329173
81228 2 18335990752828013368

> <PUBCHEM_SHAPE_MULTIPOLES>
300.81
5.13
3.18
1.25
1.01
3.02
0.23
-3.84
-0.71
-1.1
-0.77
0.09
-0.19
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.656

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
