16204532
  -OEChem-10271500583D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.7878    0.8918    0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -0.8262   -0.9012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.4024    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    1.0860    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -1.2792    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    1.4712   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -0.8899   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    0.5918   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.7748    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -0.3405    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.1842   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    1.2500    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    0.4062   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -0.5875   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    1.3207    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    1.7123   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -2.3341    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -1.1883    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    2.5222   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    1.3797   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -1.1186   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -1.4927   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    0.8500   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.7915    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -0.3321    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -1.8607    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -2.1757   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    2.2401    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    0.6948   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16204532

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
1
11
16
6
8
12
15
20
3
4
19
7
17
5
10
14
13
18
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.17
11 0.16
12 0.16
13 0.16
2 -0.62
27 0.15
28 0.15
29 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00F742F400000002

> <PUBCHEM_MMFF94_ENERGY>
21.7745

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18411135840668888370
11471102 20 18260267430526316022
12162725 195 18410575089089921564
124424 183 17313100852540016088
12932764 1 17917995017896692619
13705890 14 16989133049971773980
13764800 53 14707204371174909901
14144814 61 18409449167708314066
14250199 8 18335987557325002052
14897335 6 18335700572237202690
14993402 34 18130793360724001174
15442244 35 18194402182696438346
15775835 57 18334296444201336053
18186145 218 18040718047813488786
200 152 18202561791350568838
20281407 28 12751246899579184200
20361792 2 14405185079601987145
20645464 45 15502375629900059737
20645476 183 18342170068569764551
20645477 70 18410294670934271782
20653085 51 18260832592124176753
20671657 53 16702586030079531778
20711985 344 15122967074967456139
20871999 31 18271794775051946087
21119208 17 18343581828387488791
22485316 2 12319741349418946261
231179 274 17095515206358287724
23402539 116 17988638558377103644
23402655 69 18410575054693617380
23557571 272 16343422808803703824
23559900 14 17560795490729863058
25 1 17968098590480546642
3082319 5 18343020003636397134
4028521 119 18113610162777005061
57096353 35 18341047522757436917
57812782 119 17203607081924782196
74978 22 18260268568302564802
8030462 33 18342458161821448626
81228 2 14692031106068974955
93112 12 18411982472537178678

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
7.22
1.5
0.91
0.06
0.15
0.03
0.86
-1.9
0.37
-0.02
-0.23
-0.06
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.725

> <PUBCHEM_SHAPE_VOLUME>
145.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
