5273621
  -OEChem-04242421013D

 29 30  0     0  0  0  0  0  0999 V2000
    1.2969   -1.1385    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    1.7244   -0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -2.7816    0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -0.1091    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    0.2429   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.3796    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    0.5553   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    1.1594   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    0.7223   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.1581    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -1.1270   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613   -0.5752    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.4143    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431   -0.8708   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -1.5892    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202    0.3999   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    1.1946   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    1.6097   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -1.4348    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    2.2204   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    1.9711    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -2.1217   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.9912    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    2.4020    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -1.6605   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5878    0.5991   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181    0.5603   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    0.7029    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2880    2.0457   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5273621

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
7
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.71
16 -0.15
17 0.28
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 0.03
5 0.08
6 -0.18
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050781500000001

> <PUBCHEM_MMFF94_ENERGY>
55.3632

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334009468015305349
10595046 47 18413106173805705589
10616163 171 18270119140474158111
10912923 1 18202283572428560675
11471102 20 18409167710217401524
12107183 9 17692536615610782665
12236239 1 18131070432794711300
13073987 5 18410296883168879361
13167823 11 18342174449610167623
13533116 47 18342734088291568267
13631057 29 18126564746388832519
13675066 3 17895202069434563753
13760787 19 18272931639382424191
14251718 22 18059575827581318101
14251764 18 18059859472471094121
14341114 176 18411427193817237121
14528608 73 18412265073006415028
15196674 1 18411419488519424463
15242433 33 18413388731051027295
15375358 24 18040438810398617194
15442244 35 18195529186056474185
15536298 74 18411982429582308811
17834072 33 18413669119168760567
1813 80 17022908921653074053
18186145 218 17603304817413950267
18222031 100 15195560200203942505
18335252 98 18334862758063962955
200 152 18273213119107633217
20279233 1 16370725933047152345
20645477 70 18342460296694871710
21054139 6 18268141135976955174
21065198 48 18342739585733298793
21267235 1 18340495486274047559
22485316 2 18411698777384031839
23402539 116 18334008423757886813
23402655 69 18342175574442920455
23559900 14 18128813040955153954
239999 70 18272939297826272838
245318 6 17027141147967614164
29717793 49 17917712353287790245
300161 21 18409161113142451101
33824 294 18334294258348111402
3421961 26 18266173925381815946
34797466 226 17417539115044351989
3545911 37 18410013251839166865
4073 2 18113907090640001331
4214541 1 18412262801290468561
42630746 31 18412262831555673782
42788 4 18412263960335630525
474 4 18113903813764479348
4990 188 17917722313886739796
5104073 3 18410013204626039627
542803 24 17489872631024615617
543358 83 18340492166443351168
59755656 215 18410863140447611254
77779 3 18411138013653353683
8272917 22 18411985724064941566
90127 26 17968665900110739865
9709674 26 18409736161992858723
9971528 1 17894916204573911756

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.91
1.89
0.63
3.3
0.8
0
-2.85
-0.49
-1.53
0.1
0.12
-0.01
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.899

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$