44329221
  -OEChem-05102418413D

 39 39  0     1  0  0  0  0  0999 V2000
    0.8165   -1.3475    1.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    2.3265   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7876    0.0446   -0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -0.0597    0.0956 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.5911   -0.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6551   -0.3354    0.9553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0202    1.4204    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -2.0708   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -0.2302    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    1.8890   -1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    1.8404    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -2.3146   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    1.0116    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959   -1.3754    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    1.1082   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.2789    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791   -0.0371   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -0.0277   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.4169   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -0.4272    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.5970    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    1.8494    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -2.4397   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -2.6841    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    1.4557   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    1.6336   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    2.9788   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    1.4207    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    1.5077    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    2.9308    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -2.2342   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -1.6175   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -3.3310   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.3037    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    1.9032    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -2.3539    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -2.1793    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    3.0012   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790   -0.8455   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 34  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
44329221

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
19 0.45
2 -0.53
20 0.45
3 -0.53
34 0.4
35 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.91
5 0.5
6 0.42
7 0.5
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 7 10 11 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
02A4690500000003

> <PUBCHEM_MMFF94_ENERGY>
38.2807

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410855434400737921
10871710 139 16033236701722487900
11132069 177 18262233434157114584
11715629 250 18334853896622985765
11759241 127 18336541724291472863
12173636 292 18409442571081717693
14250199 8 18339934709579106087
14415576 193 18410576193118160268
15502722 9 18131075917911235582
15536298 74 18410294683502227365
18186145 218 18190462662546257429
20361792 2 14979673260732091795
20600515 1 17476331939075107672
20645477 56 18336549330958349113
20645477 70 17988927734235561679
20671657 53 17771359573514613390
21524375 3 18262796388774580136
21618674 68 18410573981083636341
21947302 44 18334301972140685526
23114952 82 18270976647636770838
23402539 116 18116983575792948058
23557571 272 18043547190032166371
23559900 14 18199464364048018454
3060560 45 17988922327420166908
351380 180 18263072374767535160
474 4 17676769854886180964
5262128 65 18057337084415432918
5281201 14 18270405983832187637
58051976 378 18410849992793147143
6049 1 18191612820080403651
6333272 397 17749674089962348824
7364860 26 18272934886720630174
81539 233 18411982503060976654
9709674 26 18412267220421712063
9925002 15 16973924892487910814

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
7.75
2.49
1.29
2.19
0.25
0.08
-3.35
-1.54
-1.72
-0.77
-1
0.32
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.238

> <PUBCHEM_SHAPE_VOLUME>
193.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$