56980947
  -OEChem-04202406183D

 30 33  0     0  0  0  0  0  0999 V2000
   -0.4374    0.8884   -0.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    0.5562   -0.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    2.1808    0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.0963   -1.8704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -1.2920   -0.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    0.2319    1.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -1.1048    0.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -0.4154    1.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    0.9987    0.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389   -0.6753   -0.5833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -3.1830   -0.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    0.0443   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.2531    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.8651    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -0.0289   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    2.1601   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    0.4479   -1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052    0.2436    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -0.3736    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -1.7788   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -0.1145    2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    3.0299   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    0.6355   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -0.1580    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8928    2.0051    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    0.5237    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.6449   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767   -0.9230   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -3.7435   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -3.6088   -0.0545 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 16  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 16  2  0  0  0  0
  4 15  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 19  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 20  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 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56980947

> <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 0.23
16 0.04
17 0.04
18 0.41
19 0.41
2 0.3
20 0.72
21 0.47
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>
14
1 10 cation
1 10 donor
1 11 donor
1 9 cation
1 9 donor
3 1 3 16 cation
3 2 4 17 cation
3 2 6 13 cation
3 6 8 21 cation
4 5 7 11 20 cation
5 1 3 12 14 16 rings
5 2 4 13 15 17 rings
6 5 7 12 14 18 20 rings
6 6 8 13 15 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>
036575D300000002

> <PUBCHEM_MMFF94_ENERGY>
46.0979

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.792

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18114180865283584347
10366900 7 17775562018255350692
12236239 1 17749395844869577460
12346177 29 18271235114885211343
12553582 1 18113892775613807875
12633257 1 18130212805230025200
12670545 47 17131834304158379717
13083527 12 17196265849255957695
13140716 1 18268998746894210737
13538477 17 18259987093352078405
13581323 91 18408601431421797668
13583140 156 18056167251820889112
13911987 19 14707795943276136638
14386348 63 17703795803415000868
14787075 74 17970628713245456244
15375358 24 17489587853001678989
15375462 189 17822009821760992145
15653759 3 17988920068029791072
16752209 62 18261662697918342813
16945 1 18411139126150357157
17804303 29 18342458157763942529
1813 80 17024031454611822926
18186145 218 12829477147848431829
18219364 16 16343696630127547868
19049666 15 17416133780275214132
200 152 16660646236800870781
20600515 1 18343026596643954709
20645477 70 14779542349589751824
22112679 90 18113625572840179092
2255824 54 17168154480902475172
22646028 28 17894348873711585138
23175994 123 16917355805455305232
23184049 29 18122903402711503799
232386 152 18335418014722972607
23366157 5 17900263306009604549
23402539 116 18272082769567524397
23557571 272 18059019380340706476
23559900 14 18272097088893387868
2838139 119 14907623316769507721
4340502 62 15267063675110338751
465052 167 17896058670976723635
474 4 17242467242082873492
5385378 56 18052550872658069769
5902787 121 18339079410013553897
602551 16 18413386549123407418
77492 1 17749395853443687828

> <PUBCHEM_SHAPE_MULTIPOLES>
377.38
8.91
1.91
1.44
1.71
0.78
-0.14
2.09
-1.5
-2.78
0.15
1.87
-0.06
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.443

> <PUBCHEM_SHAPE_VOLUME>
189

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$