25200543
  -OEChem-04252421393D

 28 30  0     0  0  0  0  0  0999 V2000
    0.2363   -0.8167   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    2.9419    0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -2.7702   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    1.8727    0.1353 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7178    0.6220    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -0.6351   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    0.3011    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.0082    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    1.8093    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    1.5610    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    0.7472    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -1.7773   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -1.6566   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -0.3971   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    0.5232   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -0.8318    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    0.2310   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069   -1.1240    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -0.5925   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    2.4192    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -2.7596   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -0.3264   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    1.1632   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -1.2524    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144    0.6437   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326   -1.7649    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861   -0.8202   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230   -2.5046   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25200543

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.16
10 -0.14
11 -0.17
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.53
4 -0.83
5 0.09
6 0.08
7 0.05
8 0.03
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0180879F00000001

> <PUBCHEM_MMFF94_ENERGY>
68.2959

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334857216632724939
10319926 262 18127387018330872162
10411042 1 18267866275751033367
10616163 171 18411420587857388238
11045515 52 17894628171119388973
11046707 91 18412544327258030691
11132069 177 18343022146819829033
12107183 9 17613711519225117250
12236239 1 17967817132525254518
12390115 104 17771358469660857433
12403814 3 17676207927440938109
12553582 1 18268422606521723583
13103583 49 17976012987416608915
13140716 1 18342457075532735801
13167823 11 18260267438947789818
13288520 33 18413110567151262526
13760787 19 18259985946411180986
13862211 1 18413103992284494967
14386348 63 17418376870401443542
14790565 3 17980487763139069097
15042514 8 18410859841596210043
15196674 1 18411419548380038708
15536298 74 18270398424895929528
16752209 62 18337941320815257163
16945 1 18341333293002435273
17492 89 18335984173381909450
17804303 29 18343864437309555049
18186145 218 14634871955006765604
18222031 100 18129938017744689031
18681886 176 18410293645180288798
18915474 69 18333450963009962038
19422 9 18259984881486242274
200 152 17967814955282855586
20281475 54 18334570244171741466
20510252 161 18129380389176658792
21029758 27 18261962946123212197
21033648 29 16486964073073856378
21267235 1 18409456907239706099
22646028 1 18186800271113601906
22646028 28 18333447647226722242
2297311 6 18272663341702818958
23366157 5 18044091487043166180
23402539 116 18410851045107562140
23557571 272 18131081410741656726
23559900 14 18128827348171485078
2748010 2 18197766894462600489
3004659 81 18114176449967533198
335352 9 18411698808065929791
4214541 1 18410011009765927156
465052 167 18126010605397738751
474 4 17314523706792153340
5104073 3 18341612641896365352
559249 180 18262231110811987618
573450 72 18335414643363705354
633830 44 16226049951023119564
67856867 119 18261109721227564708
7364860 26 17911521218092335713
7970288 3 18268706289059461695
8863177 126 17610069228230007643
9709674 26 18271529672058128918

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
9.77
2.3
0.83
6.6
0.36
-0.01
-3.52
-0.53
-2.91
0.12
0.81
-0.06
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.714

> <PUBCHEM_SHAPE_VOLUME>
192.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$