44211452
  -OEChem-05132414213D

 52 55  0     0  0  0  0  0  0999 V2000
   -2.9030    0.5560   -0.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -1.3128   -1.7521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -1.4330    0.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -1.1504    2.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -1.9293    0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -2.1292    2.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -2.6207    1.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244    1.2214    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    1.6914    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    1.3230   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    1.1950   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496    2.4456    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016   -0.7939   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    0.9586   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    0.3636   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    1.9081   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    0.2454   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    1.7899    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    0.8354   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6714    2.9571    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -0.1324    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478    1.7170   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -0.2185    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    1.6309   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -1.0601    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    0.6632   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -2.6128   -1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626   -2.7295    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -3.3787   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    0.5739    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    2.0996    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355    0.8364    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    2.3435   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    2.3854   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    1.0379   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    3.2945    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    1.7854    2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.1935   -2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    2.5783    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -0.4059   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.3560    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674    2.1300    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941    3.4906    2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400    3.6470    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.4786   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -0.9676    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    2.3173   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    0.5958    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -3.0362   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -3.2497    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -4.4199   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -2.4774    3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  2  0  0  0  0
  4  6  1  0  0  0  0
  4 25  2  0  0  0  0
  5  7  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44211452

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.84
10 0.51
11 -0.14
13 0.72
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.62
21 0.05
22 -0.15
23 -0.15
24 -0.15
25 0.46
26 -0.15
27 0.16
28 0.16
29 -0.15
3 -0.62
38 0.15
39 0.15
4 -0.71
40 0.15
41 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.23
50 0.15
51 0.15
52 0.27
6 0.57
7 -0.42
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 20 hydrophobe
1 3 acceptor
3 4 5 25 cation
4 1 2 3 13 cation
5 4 5 6 7 25 rings
6 11 14 15 16 17 18 rings
6 19 21 22 23 24 26 rings
6 2 3 13 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02A29CFC00000001

> <PUBCHEM_MMFF94_ENERGY>
83.2556

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 18410288091155715958
11545043 162 16988562441764603270
12422481 6 17900546671214673081
12596602 18 18272370918902456832
12633257 1 18337099065001845683
13726171 33 17844826938679998176
14341114 328 18409728465516537164
14765038 42 18260840297216631368
14787075 74 18262516022142109500
14840074 17 17822013116217134294
15484559 13 15515841043736576821
15537594 2 18114184103282399210
17138139 8 17902218237673045830
20028762 73 18260815013562409242
20511986 3 18335132090361025641
20554085 129 17630885998674001969
21033648 29 16272198687270800656
21054139 6 17968365858317274350
21421861 104 18189620445192405288
21623969 137 17313115119867979417
21814621 53 17632579358101979698
23522609 53 18117586069832985772
392239 28 18263343885736689064
4340502 62 18113910333962827560
46194498 28 13695884626881800638
463206 1 17898003792366044755
5104073 3 18342731962240779752
6086070 43 14907890540511888564

> <PUBCHEM_SHAPE_MULTIPOLES>
561.94
14.14
3.53
2.11
0.01
1.68
-0.65
-6.17
-4.24
-6.42
-0.7
-0.06
0.58
-4.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1219.166

> <PUBCHEM_SHAPE_VOLUME>
303

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$