119216
  -OEChem-05032416423D

 27 27  0     0  0  0  0  0  0999 V2000
    1.3448    2.5550   -0.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -2.0823   -0.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    0.5827   -0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028    0.1922    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -0.4507   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    1.2394   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -1.0999   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.2434   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    0.8924   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -1.4469   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.8127   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.0030    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    3.2110    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -2.5187    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.5078    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    1.6952   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -2.4978   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -1.8354   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    1.5504   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    1.0255    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.7115    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    3.2359    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    4.2389    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.9431    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -1.6900    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -3.2951    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710   -1.5544   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  3  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119216

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.18
12 -0.14
13 0.28
14 0.28
15 0.5
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.36
20 0.15
27 0.06
3 -0.53
4 -0.57
5 0.03
6 0.08
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001D1B000000001

> <PUBCHEM_MMFF94_ENERGY>
57.8822

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334858260251976539
11471102 20 18410011035630702679
12346645 6 18342742926838268039
12507560 14 18339638928246238995
12644460 14 18335425681123577691
13134695 92 18339070515146697405
13140716 1 18121774199726949360
13922767 16 18341050808687265549
14178342 30 17975124663145188747
15442244 35 18339928095799013985
15501101 241 18259987076177406351
16945 1 18338222873343907422
17041 49 18341618058087306795
20339313 130 18341334392208179431
20559304 39 18412547608592056229
20645477 70 18408885110123393999
20671657 1 18341051929457185799
20871998 22 18125724491486842870
21041028 32 18267861688045141453
21296965 67 18264203612975640190
21524375 3 17839739610004677588
2255824 54 18339364166149872799
22854114 111 18340207517770918101
2334 1 17617658095616343804
23419403 2 17972004047298000212
2748010 2 18194949765262182028
3060560 45 17988935469571739518
3071541 37 18261119611872076700
3091708 16 9358431106257034128
31174 14 18335414677686364581
5104073 3 18410580604746036171
53812653 166 18338796835604167892
54173680 148 17689433780754099214
58807428 26 18051390049760278760
7364860 26 18342176704135461220
81228 2 17690841155758828814
84936 182 17914614101588973897
9999458 23 18263648527133751092

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
7.07
2.86
0.79
11.88
1.57
-0.14
-1.75
-1.22
-3.72
-0.86
-0.31
0
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.986

> <PUBCHEM_SHAPE_VOLUME>
165.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$