67109393
  -OEChem-05072422063D

 26 29  0     0  0  0  0  0  0999 V2000
   -0.9231   -1.2483   -0.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -1.0193   -0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -1.1711   -1.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -2.3941   -0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -1.9360    0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -2.0810    0.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    0.0156    0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -1.4628    1.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    1.9643   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    0.5911    1.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    2.1092   -0.6767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    2.1800    0.8568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -0.1691   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    0.0664   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -0.7238    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.2381    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    1.1943   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.2560   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.3368    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867    1.7297    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -1.9798   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    1.6895   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    1.5510   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647    2.4375    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    3.1786    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170    1.7738    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 16  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 19  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67109393

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
12
15
11
21
19
26
24
6
5
18
23
8
17
20
22
2
25
7
10
9
3
13
4
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 0.72
10 -0.57
11 -0.62
12 -0.9
13 -0.15
14 -0.15
15 0.48
16 0.48
17 0.16
18 0.16
19 0.72
2 0.72
20 0.47
21 0.36
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.66
4 -0.42
5 -0.42
6 -0.23
7 -0.57
8 -0.23
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 12 donor
3 10 11 20 cation
3 8 10 16 cation
4 7 9 12 19 cation
5 1 4 6 13 15 rings
5 2 5 8 14 16 rings
6 10 11 14 16 18 20 rings
6 7 9 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0400021100000001

> <PUBCHEM_MMFF94_ENERGY>
38.3506

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.003

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18409165507073349418
10498660 4 17275386516563764745
10759866 29 18408047316580263568
12173636 292 18342454855044946295
122479 349 18343865489766414031
12251169 10 18261390027091715638
12363563 72 13551184511188404102
12403814 3 18113896070318324437
12633257 1 18114453483747242696
13583140 156 17095515150597747725
13764800 53 18060144249280772595
14341114 328 18186802525697314360
14787075 74 17250621348619977774
15775835 57 18341332287953486912
1741750 31 18272654545230001401
17810953 82 18196660588154747737
1798214 55 18272654536571910728
19050596 39 18259983807686266184
19862831 5 11672066336959420125
201361 129 18334853935673395258
20715895 44 17905320737559637881
21065198 48 18334290998230303514
21503847 285 18408608037508675922
21756936 100 18196932395655551020
23559900 14 18128265492738658351
38570 142 17533807003006052452
392239 28 17540541648489335170
474 4 17895194471458160124
49207404 50 18263098655656270443
5104073 3 18407758135920281434
633830 44 17987239915805596245
7064713 232 18411976970737229288
7097593 13 18187635852453279874
7808743 9 18270683198428680952
90316 7 17894911811044336405
960060 61 9294704469168640865

> <PUBCHEM_SHAPE_MULTIPOLES>
351.82
8.65
2.53
1.03
0.27
0.09
-0.03
-4.82
2.81
0.8
0.05
-0.43
0.01
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.293

> <PUBCHEM_SHAPE_VOLUME>
180

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$