5351169
  -OEChem-04262406403D

 49 51  0     0  0  0  0  0  0999 V2000
    3.7219    2.8295   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    2.8407   -0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -0.0246    0.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -2.9716    0.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    0.3871    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -0.6935   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    1.2329    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -1.4967    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    2.3914   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    0.9550    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    1.9735    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852   -2.5431   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    2.2627    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    3.1374   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    1.3456    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1279   -3.3181   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    1.5886   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -0.6500   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    0.4165   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.9563   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -2.5380   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8686   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -4.0547    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374    2.7542   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -0.0908    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381    1.0342    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -1.3760   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814   -0.2237   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042   -1.9893    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515   -0.8140    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    0.1159    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    3.6840   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -3.2430   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0685   -2.0549   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    3.3132    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    3.9238   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    2.4668   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    3.6086    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9864   -2.6492   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3788   -4.0614   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688   -3.8437    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -0.5269    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    0.2486   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -1.9927   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -4.6181   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -5.0732    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142    3.7823   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    2.2729   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    2.2841    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5351169

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 -0.2
13 -0.11
14 0.18
15 0.1
17 0.08
18 0.1
19 -0.15
2 0.03
20 0.17
21 -0.15
22 -0.14
23 0.38
24 0.28
3 -0.6
31 0.15
32 0.27
35 0.15
4 -0.62
42 0.4
43 0.15
44 0.15
45 0.15
46 0.06
5 0.18
7 -0.18
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 16 hydrophobe
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
4 5 6 8 12 hydrophobe
5 2 7 9 10 11 rings
5 3 15 17 18 19 rings
5 4 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0051A70100000002

> <PUBCHEM_MMFF94_ENERGY>
57.4861

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.82

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410573942587478189
10074138 170 17405677743388289232
11136131 41 18334285492721066666
11315621 136 18408602535444891606
11405975 8 18268434520808534185
11963148 33 18265325286572074754
12107183 9 17982184314065222705
12555020 224 18048308943417582573
12969540 37 18263082111663811582
1361 2 18194403522620778753
13692114 37 18195800998243122418
13911852 28 18339921615279219199
14429380 30 18408888399578154563
15352361 1 17905611004217468962
15361156 5 18042144080077427233
17492 89 18410854322083498459
19301676 85 17617373984063353495
20028762 73 18198908209091166044
20286276 3 18337677395085993509
20567600 70 18192429659174156314
20681651 13 18130516257866197465
21065198 57 18265616468143063288
21197605 99 18340486772408201626
221490 88 18264215720857667448
22393880 68 17823695274576353553
23379529 103 17909557151196992694
23559900 14 18193832652911720104
24893989 43 17053309572348819423
25222932 49 18201156667045762029
314194 84 18267875050405636091
3246872 21 17981882253152246639
3421961 26 18194964042150529936
3472631 163 10737272555643185307
44062 13 18192150395904791941
444735 86 18334568062413180203
463206 1 17758684351565981050
5104073 3 18202002075560659393
7970288 3 17833831573605403154
9709674 26 18260839158923736608

> <PUBCHEM_SHAPE_MULTIPOLES>
473.1
14.45
5.82
0.74
16.98
3.75
0.03
12.13
-1.45
-2.07
-0.8
0.5
-0.08
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.596

> <PUBCHEM_SHAPE_VOLUME>
265.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$