5280951
  -OEChem-04252422503D

 30 32  0     0  0  0  0  0  0999 V2000
    4.2888   -0.0558   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    0.0164   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.4288    0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    0.7694    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    1.8363    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -0.6229    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    1.3977   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    0.8404    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.9679    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -0.5905    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.8744    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -0.8982   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -2.3899    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    0.1281   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    1.5241    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   -1.4329   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    2.0337    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    2.7744   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774    2.0541   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108    1.4803   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -0.2929   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    2.9132    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -1.9543   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -3.1077    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -2.6042   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -2.5679    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.2879    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -1.5030   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -1.9249   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -1.9581    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280951

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.42
11 -0.15
12 -0.14
13 0.14
14 0.08
15 -0.15
16 0.28
2 -0.87
21 0.4
22 0.15
23 0.15
27 0.15
3 -0.62
4 -0.14
5 0.14
6 0.17
7 0.37
8 0.01
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
005094B700000001

> <PUBCHEM_MMFF94_ENERGY>
47.0112

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411412903939141678
10608611 8 18411132575787413785
10967382 1 18338516322578734267
11132069 177 18410569570115143960
11769659 78 18339358668570641134
12032990 46 18410859896903387546
12403259 226 18340481278775511513
13140716 1 18412831299956664273
13288520 33 18340772551041901942
13296908 3 18340205288234277650
13380535 76 18340768139725347559
13675066 3 18202277022424086018
13690532 89 18410855426100791288
14325111 11 18410292553193316521
14911166 2 18338228267891669349
14965852 173 18411136948158579417
15196674 1 18410856585583816068
15219456 202 18341327893906745408
15442244 35 18410293601413107232
15536298 74 18342174501170815704
16945 1 18339929195162987673
17804303 29 18411985753902794180
18186145 218 18409443691493071213
18522853 276 18341892991670803968
19422 9 18334862740092419532
200 152 17846210060146162461
20510252 161 18270682085868374489
21267235 1 18410301310710773859
21501502 16 18337960089827810229
221490 88 18336834211590749162
2334 1 18338799047449138705
23366157 5 17969219109247366116
23402539 116 18271516520535523940
23463225 33 18409167697290314636
23559900 14 18342452617794194400
2748010 2 18339356482791133053
2871803 45 18262509424887966607
3312278 4 18411700976175198427
335352 9 18338798910015408437
4214541 1 18410292493000152556
5104073 3 18412263964683131888
633830 44 16877947139477844812
69090 78 18273208703385452407
7364860 26 18198060477110562656
8809292 202 18334580174120403187
9709674 26 18337112392338366082
9981440 41 17541663159309743192

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.49
2.19
0.62
3.67
0.14
0
2.13
0.43
-1
-0.03
-0.05
-0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.215

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$