59560721
  -OEChem-04182420073D

 44 45  0     1  0  0  0  0  0999 V2000
   -0.7048    1.5578    2.2266 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -1.1941   -0.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -2.4017   -0.3188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -0.4937   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    0.4548    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -1.9583   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.2370    0.1704 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9339    0.1817    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -2.2276   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -1.2770    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    1.1942   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -1.3889    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    2.0198    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    1.6842   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    3.3354    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    3.0000   -1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    3.8256   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -2.3325    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -3.7426   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.3090   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    1.5019    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    0.3448    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -2.2148    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -2.6386   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -0.4236    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009    0.8324    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    0.4329   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -2.1170   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -3.2635   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367   -1.4527   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -1.4883    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -0.9127   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.6726    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -0.4371    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    1.0604   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    3.9780    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    3.3816   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    4.8500   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -1.3518   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -2.5029    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -3.0748   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -3.8434   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -4.4965   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -3.9931    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  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
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59560721

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.19
11 -0.14
12 0.54
13 0.19
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.27
19 0.27
2 -0.9
3 -0.81
32 0.36
35 0.15
36 0.15
37 0.15
38 0.15
7 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 2 donor
1 3 cation
6 11 13 14 15 16 17 rings
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
038CD31100000001

> <PUBCHEM_MMFF94_ENERGY>
37.2694

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18261391212455262055
11265709 11 18337399338897670427
11582403 64 15941177311510383861
12035759 4 18045249204025046668
121448 382 17837465493488187685
12173636 292 17907576922154728092
12592029 89 17185589118497817289
12730499 353 17183630888500440037
12788726 201 18261106361951229402
13004483 165 18408879637833873003
13132413 78 18198630023890670237
13134695 92 18056190508942085799
13294875 104 17121427645940470953
136203 1 18338233752322163627
13681431 1 18046635778102130507
13955234 65 17543918261963497251
14178342 30 18192980544622679914
14790565 3 17545604916584211273
14817 1 15797689996081920777
15309172 13 17617381680137767208
18219364 16 17690007734672338720
18785283 64 17468480768896676139
19591789 44 17689720761900151207
19765921 60 17336444360028164552
20600515 1 18341905137764697927
20671657 1 17619070968153423215
21524375 3 17539417530909588776
2255824 54 17689718988078749055
22907989 373 18338522945655747388
23419403 2 17915155001085202505
23526113 38 17751917175440637931
23557571 272 18412268337345265950
23558518 356 18189340074249461298
283562 15 18335417963616538018
3091708 16 9278800071573424954
633830 44 17051046300413234492
6443956 14 18194682789942256879
7164475 11 18408043987970014430
7364860 26 17762055845274718951
81228 2 18334586710886528378
84936 182 17333380498379354763

> <PUBCHEM_SHAPE_MULTIPOLES>
373.78
5.93
5.13
1.18
5.55
0.01
0.16
-5.17
0.25
-6.31
-0.65
-0.45
1.03
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.572

> <PUBCHEM_SHAPE_VOLUME>
218.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$