57167901
  -OEChem-05042418593D

 30 33  0     0  0  0  0  0  0999 V2000
    0.3641   -1.0067   -0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.9518    0.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -1.7118   -1.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -1.3604    1.9005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    0.8341    1.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    0.5527   -1.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    1.0761    0.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.9242   -0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.3604   -1.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    2.5028    1.9042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    1.9469   -2.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.1890    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -0.2378    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -0.6427   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -1.9048   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -0.5046    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -1.6094    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    0.0317   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    0.1114    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    1.4076    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    1.0919   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -2.6738   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -2.2532    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -0.0162    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -1.1395   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    0.1455   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    2.8001    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    2.9748    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    2.3808   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    2.1132   -2.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  2  0  0  0  0
  5 20  1  0  0  0  0
  6 13  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 21  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  2  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57167901

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 0.3
10 -0.9
11 -0.9
12 0.11
13 0.11
14 0.23
15 0.04
16 0.23
17 0.04
18 0.41
19 0.16
2 0.3
20 0.72
21 0.72
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.57
30 0.4
4 -0.57
5 -0.57
6 -0.57
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 9 cation
1 9 donor
3 1 3 15 cation
3 2 4 17 cation
4 5 7 10 20 cation
4 6 8 11 21 cation
5 1 3 12 14 15 rings
5 2 4 13 16 17 rings
6 5 7 12 14 18 20 rings
6 6 8 13 16 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
27

> <PUBCHEM_CONFORMER_ID>
0368501D00000002

> <PUBCHEM_MMFF94_ENERGY>
48.2865

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.167

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410297995000984421
10498660 4 17750230314361222341
11471102 20 17917438626890984626
11595378 159 16298102094694847157
11725454 13 18264462092713019017
12236239 1 16056606425932493715
12403259 415 18340492256468943808
12596602 18 15213311845304146829
12730499 353 18342181055380684083
13134695 92 18059296457592055422
13583140 156 18335691793414084738
13965767 371 15431999038817257253
14739800 52 17169553120097524396
14957384 54 16660635237415896205
16945 1 17917721192789713186
17349148 13 17203604853053618094
17357779 13 18130515136927068832
1813 80 16555682338998493790
18186145 218 18131628993307347858
18219364 16 18201163264163020506
19049666 15 18262806137944238027
192875 21 17132117931340857002
19862831 5 16272207487711420575
19930381 70 17628624551841588897
200 152 16917072135312391355
20510252 161 17822580413083647157
20645477 70 18060145319070800302
21033648 29 18409162229517748880
21427221 339 15502925316789002460
21639500 275 17918274268317681642
22112679 90 15267071336630654083
231179 274 18411418414851401594
23402539 116 17822294634671434443
23493267 7 17967254187114746456
23557571 272 18187660136488378787
23559900 14 17968102967321610358
23598291 2 16198205845330858423
238 59 18058995220816915669
25 1 18201723937841920390
3082319 5 16056880242882093873
341906 21 17458335334541532885
474 4 17560799987148983560
633830 44 17274558610325740256
7097593 13 15792275025789742720
7471813 234 16415481519754674728
77492 1 16128665119366089331
7808743 9 17603310331893638877
81228 2 17619628424807087370
90316 7 15357971231748589343
9971528 1 17060625473848286792

> <PUBCHEM_SHAPE_MULTIPOLES>
377.38
8.19
1.95
1.8
0.33
0.35
0.01
3.09
-1.3
0.2
0.16
-0.3
0.39
2.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.867

> <PUBCHEM_SHAPE_VOLUME>
187.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$