5389109
  -OEChem-04232408563D

 30 33  0     0  0  0  0  0  0999 V2000
   -3.0894    1.4671   -0.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    1.6176   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064    0.8815   -0.0985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -0.6931   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -2.0192   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -2.0541    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    0.5266   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -0.7786    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.5012    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -0.3806   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.0958    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -0.4841    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -1.0926   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.7991    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -0.3961    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    1.0659    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -1.0565   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -2.2207   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -2.8276    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -2.2146    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -2.9056   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -1.1277    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    2.4369   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -2.1753   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586    1.3434    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    2.8807    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295    1.5730    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098   -0.7282   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477   -2.1478   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -0.8082    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5389109

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.5
10 0.01
11 0.42
12 -0.05
13 -0.15
14 -0.14
15 -0.14
16 -0.15
17 0.14
2 -0.62
22 0.15
23 0.4
24 0.15
25 0.4
26 0.15
27 0.15
3 -0.5
4 -0.14
5 0.14
6 0.14
7 0.17
8 -0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 donor
5 1 3 8 9 12 rings
5 2 4 7 10 11 rings
6 10 11 13 14 15 16 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00523B3500000001

> <PUBCHEM_MMFF94_ENERGY>
71.9628

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343294881728308335
10411042 1 15888561871371208550
10608611 8 18339640152163920056
10616163 171 18195250137968758118
10967382 1 18410856538170234350
11132069 177 18411694409212381376
11471102 20 18411416224328429372
11578080 2 16842748619740509723
12032990 46 18410015450598489954
12251169 10 18409729564537417970
12403259 226 18340762753994919185
13140716 1 18411422846819775474
13221675 6 18408884040243539722
13288520 33 18412547574686005166
13296908 3 18335985371418529530
13380535 76 18412826880424831855
13675066 3 18335984258926866048
13690532 89 18410855451548789698
13862211 1 18411131407751494582
14115302 16 18114474409097129078
14144814 61 18410575106164315289
14178342 30 17907842252660050962
14325111 11 18411138064760619941
14866123 147 17120025257798784930
15099037 51 18410855430163858046
15196674 1 18410856593999534434
15219456 202 18411419552548158602
15375358 24 18272088292510279926
15442244 35 18410855473334921032
15536298 74 18341894125695033872
16945 1 18341345391666572402
17804303 29 18411141337678491996
1813 80 17167577194432635404
18186145 218 17821720663377783230
200 152 17917989481757661879
20510252 161 18272091582661061225
20645477 70 18342458144979449534
21267235 1 18410301314889755082
21501502 16 18267021837371139942
221490 88 18263652929754628650
23175994 123 17346885537536281754
2334 1 18267024040567965406
23366157 5 17969498402422829972
23402539 116 18272925008158602125
23463225 33 18409449206531785692
23559900 14 18342174475722505464
2748010 2 18339364166128760679
3004659 81 18188497870461077750
335352 9 18338517443591514228
34934 24 18410848893619096946
4214541 1 18410012134720220113
474 4 17096655507433282308
495365 180 17489011747721763888
5104073 3 18411138077629490674
633830 44 17313103089817186800
69090 78 18341609343366820911
77779 3 18409450318801721224
8809292 202 18334017223940232498
9709674 26 18340492252290534230
9981440 41 17253431713521303152

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
8.27
1.98
0.62
1.67
0.16
0
0.31
-0.09
-0.04
-0.02
0.02
0.04
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.946

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$