10867682
  -OEChem-04192405553D

 28 29  0     0  0  0  0  0  0999 V2000
    3.7413    0.0368    0.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -0.2872   -0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -2.2096    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -0.0924   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -0.0225   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.2181   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -1.2442   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    0.9941    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -1.1602    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    1.2246   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -0.2232   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -1.3096   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    0.9286    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -1.1635    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336    2.4511   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932    0.8592    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    2.1412   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -2.1022   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    1.8988    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -2.1302    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -2.2065   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    1.8061    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    3.3486   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    2.3491   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560    2.6042    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    1.7354   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    1.0546    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4608    0.6343    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10867682

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 -0.06
11 0.08
12 -0.15
13 -0.15
14 0.71
15 0.14
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
3 -0.57
4 0.03
5 -0.03
6 -0.15
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00A5D3E200000001

> <PUBCHEM_MMFF94_ENERGY>
58.8081

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18270963577861963118
11471102 20 18408601465818303462
12236239 1 18273495675994076798
12251169 10 18412540990274312950
13167823 11 18411697695115966511
13675066 3 17966972729534208693
13760787 19 18270683180931911046
13760787 5 18413102858328291165
14144814 61 18412825776517704626
14897335 6 18339360867773251260
15196674 1 18411982481549080311
15342168 16 17823424983615640284
15442244 35 18339643313634116976
15536298 74 18413670223212712932
15669948 3 17845930856954106527
15775835 57 18341335586240580316
17834072 33 18340484556146612935
18186145 218 17748819722219869171
19026448 4 17675924300801311999
19050596 39 18411132571629187354
19422 9 18413670218633194835
200 152 18272645736647696631
20281475 54 18271235106078998639
20559304 39 18342455928944876272
20645477 70 18410573972298633198
21267235 1 18411990130474611694
212847 35 18202282485659624377
21501502 16 18341891917707355846
2255824 54 18334295358091815146
22854114 111 18408604794528922476
23048698 100 18410577283786632953
23402539 116 17846206723357526173
23402655 69 18341895224742587548
23463225 33 18413106139155985878
23559900 14 18343861104689395770
3071541 37 18261397788794055700
34934 24 18271803587654930484
3545911 37 18336267928531819924
42 15 18335140864963153115
449060 62 18339644537631419404
474 4 18042408104691802132
5104073 3 18410293635862530259
522135 26 18335422352771888254
5374978 207 18272365365039803033
537710 114 18273497883665627249
57096353 35 18197775703165841836
58051976 100 18411420622000608735
633830 44 18259979362685401483
67856867 119 18340196492716463568
69090 78 18413385436842850711
7364860 26 18413107269222806654
77779 3 18409449198073765299
8272917 22 18411704266131028038
9709674 26 18411986874815970670
9981440 41 17833262408955319296

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
9.34
1.99
0.68
5.81
0.11
0.01
1.84
-0.39
-2.29
0.04
0.07
-0.01
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.127

> <PUBCHEM_SHAPE_VOLUME>
172.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$