164901
  -OEChem-05042406443D

 29 30  0     0  0  0  0  0  0999 V2000
    1.2440   -1.0912   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.6685    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -2.7864   -0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -0.0902   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.2991    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -0.3147   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    0.6589    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    1.1819    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    0.6987    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    1.1715   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -1.1272    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -0.6083   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452    1.3898   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984   -0.9090    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -1.5855   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105    0.3496    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    1.0946    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    1.7106    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -1.3632   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    2.2493    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381    2.0082   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -2.1167    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -1.0579   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450    2.3682   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724   -1.7187    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5831    0.5193    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.5965   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    0.4523    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407    1.9218    0.1812 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  3  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>
164901

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0002842500000001

> <PUBCHEM_MMFF94_ENERGY>
56.6883

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17846779581737202259
11287383 113 18333732437575216153
11471102 20 18413107251752891068
12107183 9 17693664710277523113
12236239 1 17560803229495876729
12507560 40 18409167684542530517
13073987 5 18340492175587297321
13167823 11 18342454829438835135
13533116 47 18130786712146457283
13675066 3 18114187419471905369
13760787 19 18131066060607830935
13955234 65 18342736295947054250
14123238 8 18260547840045415925
14251764 18 18059861667173106177
14341114 176 18411145714524577089
15196674 1 18410011014092627371
15375358 24 18260832613293292083
15536298 74 18410575054825362563
15961568 22 17458350775155132940
17834072 33 18343017804845263223
17844677 252 18339932519541748621
1813 80 16805328773277255109
18186145 218 17749669593426923855
18222031 100 14692562213572368641
200 152 18131912667961474329
20279233 1 18186528708441440755
20645477 56 18261108582770820965
20645477 70 18272371923518524806
21065198 57 18409449150945098175
21065199 12 18408325467230856755
21267235 1 18341058427822124638
21709351 56 18336540624590233252
22485316 2 18411699885517379111
23402539 116 17749101223045427037
23402655 69 18344144791173077389
23557571 272 17531241734260209925
23559900 14 18338514144856196434
239999 70 18272376347872877470
300161 21 18335696139978704645
33824 294 18409166597858191506
3421961 26 18267300929068866778
3545911 37 18410294718141598849
4072396 5 18410844461608363282
4073 2 18041005063118871667
4214541 1 18409167680353272405
42630746 31 18343302561741548894
42788 4 18409166636069642513
449060 50 18408885148413648013
5104073 3 18335424517688548897
542803 24 17675926516624869101
59755656 215 18411142416321971022
77779 3 18410013208978956815
8272917 22 18343023250832354078
9709674 26 18334863831125408803
9971528 1 17894634725281089332

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.81
1.87
0.63
3.05
0.84
0
-2.66
0.48
-1.38
-0.1
0.12
-0.01
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.689

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$