53635102
  -OEChem-04202400403D

 32 34  0     1  0  0  0  0  0999 V2000
    0.0642    1.8161    1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    1.2364   -0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.1544    0.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    3.4649    0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    1.2058   -0.5568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4539   -0.2033   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    0.2616   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -0.9166    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.4509   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    2.1694    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    0.4249   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.9037    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -0.2614   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -0.8752    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262   -0.5617   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -1.7248    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.4963   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -1.1101    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -0.9208   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    1.5573   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    2.0883   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    1.3289   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -2.8232    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.0577   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -1.0231    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -0.4219   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -2.4955    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -0.3514   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -1.4398    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    3.7323   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    4.2076    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.1041   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53635102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
8
4
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.87
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.37
31 0.37
32 0.15
4 -0.8
5 0.49
6 0.3
7 0.1
8 0.18
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_CONFORMER_ID>
0332681E00000001

> <PUBCHEM_MMFF94_ENERGY>
67.4143

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18410285904578492234
11543360 7 16587746459826734599
11578080 2 17532905351377722108
12236239 1 17676488320296905918
12403814 3 17168427056648893853
12553582 1 18410569608775533639
12707595 3 18411701027662233831
12714826 92 18335135371567924623
12788726 201 18262240997684012048
13134695 92 17560516308865034729
13140716 1 18265337386185381563
14787075 74 18117274968487318768
15342168 16 15696563741873697090
15375462 189 18113904844429835275
15848700 24 18273491277768289326
16752209 62 18263077734506671806
16945 1 18335139739639387309
17357779 13 17988915639612846001
17804303 29 18335702775866798223
1813 80 18060147539188967148
18186145 218 13262399964059636758
18222031 100 18131068259647060215
200 152 17748829596708352818
20097449 115 18341891908991087113
20510252 161 18268426841564549624
20600515 1 18130237020271619436
21033648 29 16988835052119141803
21041028 32 18131074852796626881
21267235 1 18041007227756248411
21296965 67 18341896302763404992
2297311 6 18341341002801093318
23175994 123 18343024389151401733
23366157 5 17898849316427639181
23402539 116 18200867396603318430
23419403 2 18194092270599479372
23557571 272 18271810060618713822
23558518 356 17831585271133066018
23559900 14 18408880707950233294
238078 22 18337121124080446046
2748010 2 18268409365126734117
298252 57 9439399125299149708
3004659 81 17894909590683504250
3286 77 18269555095540803431
3411729 13 18125996307214058328
5902787 121 18409445924981690114
68521 5 18339082588141718460
69090 78 7925621198732869896
7364860 26 18125162890094850653
7495541 125 18189059844839451971
81228 2 18056775233915818464
8863177 126 17825684506466670443

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
8.21
2.33
1.16
0.8
2.03
0.11
-4.96
-0.81
-0.64
0.71
0.78
0.17
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.376

> <PUBCHEM_SHAPE_VOLUME>
197.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$