123600
  -OEChem-10181909383D

 38 38  0     1  0  0  0  0  0999 V2000
    0.7810   -0.5082   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721   -0.3760    1.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    2.3351   -0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.3870   -0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256    0.3441    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -0.2163    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -0.9820   -0.8476 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4366    0.1424   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    1.8312    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -0.1937    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.8145   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    0.4586   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -1.9382   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    0.6126    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -0.5087    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -1.7841    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140    1.9849    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -0.5833    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    0.8389   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143   -1.3785   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -2.0462   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -0.9169   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    0.6818    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    0.5083   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    2.0768    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    2.1937   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760    2.4289    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    0.1158    2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    0.1867    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113   -1.2880    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    1.3355   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -2.9364   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.5831   -2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -2.6618    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229    2.0820    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    2.7150    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    0.4740    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    3.2386   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123600

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 -0.14
12 -0.15
13 -0.15
14 -0.14
15 0.08
16 -0.15
17 0.42
2 -0.53
20 0.36
3 -0.68
31 0.15
32 0.15
33 0.4
34 0.15
37 0.45
38 0.4
4 -0.9
5 0.27
6 0.27
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
4 5 8 9 10 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001E2D000000001

> <PUBCHEM_MMFF94_ENERGY>
39.2176

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343024363075629902
11543360 7 10951763110256259762
12077114 3 18413105052339277940
12107183 9 17755287986296873688
12119455 92 17346881143737466446
12236239 1 17458067083594922994
122479 349 18343299240972173812
12251169 10 18334579074508379590
12403259 415 18269287772154207559
12507560 40 18337113367127221686
12596602 18 17386010623470546688
12670546 177 11959724980229223970
12670546 56 18261383486004236378
12892183 10 17968094239652191738
13296909 8 18186237329586565821
13533116 47 17895184493948757219
14252887 29 14851602172815776744
14289901 80 18409729603566969146
14341114 176 18335709377057420048
14420673 8 17900254209490613010
14957384 54 18262506027257592640
15042514 8 18193002727918104739
15061688 2 18191016803833160109
15209294 21 18113615659976181082
15219456 202 18130797711040802774
1813 80 16226334720651521678
18186145 218 15841550799509585650
19862831 5 13038906625006737770
200 152 14129053746424124155
20432913 95 15285356219543209010
20510252 161 18341901757925661817
20645477 56 18342464737622308267
20645477 70 16916799439892588022
20871999 31 11023819570391081945
21065198 48 17967809444882071578
21065199 12 18409729590766339818
21503847 285 18334577984330738168
21650355 55 18191310579512024715
21652331 79 18339361984512578456
23382010 3 14404886016829469478
23402539 116 18411975901880995623
23557571 272 18271820011699352973
23559900 14 18270967817611544342
2748010 2 17975719211695428231
573450 72 18113610183966809994
633830 44 14835855014147724370
7097593 13 18115292372744494962
90316 7 17603865568154413869

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
9.98
1.93
1.23
7.28
0.71
-0.14
2.89
2.58
-2.01
-0.12
0.53
-0.15
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.881

> <PUBCHEM_SHAPE_VOLUME>
192.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$