69913132
  -OEChem-04252412283D

 36 38  0     1  0  0  0  0  0999 V2000
    3.3912   -0.2702    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    1.4579   -0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.1737    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -3.8549    0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -1.1569   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    0.6738    0.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -0.0993    0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    1.8635    0.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    0.8978   -0.4101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -0.8596   -0.4892 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3330    0.2715   -0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5784   -1.8867    0.3511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5226    0.1952    0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4118    1.0980   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -2.9329   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    1.2624   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    1.9878    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    1.8513    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.6151    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    0.0598   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -1.2446   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.1775   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -2.3715    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190    0.8326    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -3.4787   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -2.4774   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    2.2985   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330    0.9566   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    0.6402   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.7349    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    3.0464    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    1.8588    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    2.7418    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -4.5121   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    1.8843   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3713    0.5351   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69913132

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.54
14 0.56
15 0.28
18 0.04
19 0.43
2 -0.56
20 0.72
3 -0.56
33 0.15
34 0.4
35 0.37
36 0.37
4 -0.68
5 -0.57
6 0.31
7 -0.71
8 -0.57
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 donor
3 14 16 17 hydrophobe
3 6 8 18 cation
3 7 8 19 cation
5 1 2 10 11 14 rings
5 3 10 11 12 13 rings
5 6 7 8 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
042ACA2C00000001

> <PUBCHEM_MMFF94_ENERGY>
60.7607

> <PUBCHEM_FEATURE_SELFOVERLAP>
69.31

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335414686344935751
10616163 171 18342175553654334535
11069576 57 18055325000113288647
11370993 70 18408037424922206863
11759241 127 18040715857512154229
12553582 1 17257659915318363491
12714826 92 12103299169649823067
12730499 353 18335994099055780379
12788726 201 17274264925342778137
128620 24 18341891905059993165
13052359 8 18191868040233465130
13583140 156 16081656706632957464
14178342 30 17908410364726377346
14787075 74 17844520213500499776
15852999 172 17967543375673515922
173720 79 18116415115770974250
18186145 218 18131082545072322472
19784866 135 9582425758493820212
200 152 18411980265351425269
20645477 70 18262798458985746375
21054139 6 18341600573191471327
21344244 181 17631189617410457830
21524375 3 18261112984969556416
21618674 54 18339358553155299749
22182313 1 18191896563111381738
22393880 68 18341335483092742028
2255824 54 18265057920762878226
23402539 116 18341325695020542668
23402655 69 18409730630111683989
23559900 14 18125148343119597627
23598291 2 17914066299689468185
2748010 2 18191613967290274362
2871803 45 18343301457396916189
3060560 45 18408608050251068942
33824 294 18408603634555397699
474 4 18186528717068649244
5104073 3 18409731716748823737
53777708 50 18126289640658172329
57096353 35 18413388739472319533
58051976 378 18342175548731268887
59755656 520 18335975480636133966
603831 33 18201992210389726821
67856867 119 18337380552805403786
6992083 37 16902443970644378488
7364860 26 18196373615529590674
7832392 63 17764313842568145336
81228 2 17691138445106076986
81539 233 18260548905028539414
8272917 22 18338801092122493239
84936 182 18271527481746166408
8509985 295 8790888493014506015
9709674 26 18338241436340779867

> <PUBCHEM_SHAPE_MULTIPOLES>
362.32
8.79
2.92
0.96
7.9
3.07
-0.03
-4.49
-2.24
-1.09
0.36
-0.6
-0.15
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.285

> <PUBCHEM_SHAPE_VOLUME>
203.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$