14433056
  -OEChem-03242310363D

 39 42  0     1  0  0  0  0  0999 V2000
   -1.9046    1.5417    1.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    0.5526   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -0.2309    2.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892    0.7461   -0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    0.5036   -0.1951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7865   -0.7624   -0.3817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4337    0.2764   -0.9290 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2436   -0.6212    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    1.7196   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    0.8883    1.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4244    1.2141   -0.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0835   -2.0985   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -1.0359   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.9387   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    0.6835   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -2.1189   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -0.8197   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -1.8069   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -0.5700    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -0.8354   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    0.4213   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    2.6386   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    1.5597   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    1.5993    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    2.1506   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -2.3466    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -2.9136   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.2519    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    2.7377   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -3.0199    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -0.9348   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -1.4620    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549   -1.6879   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -2.7582    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -1.8879   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -0.4922    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    0.2984    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -1.4688    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.0966    2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 39  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14433056

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
8
7
11
13
14
12
1
15
3
2
16
10
6
5
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.56
11 0.56
12 0.14
13 -0.28
14 0.06
15 0.45
16 -0.29
17 0.42
2 -0.56
3 -0.68
30 0.15
39 0.4
4 -0.57
7 0.14
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
3 8 18 19 hydrophobe
5 1 5 7 10 11 rings
5 2 7 11 13 17 rings
6 5 6 7 12 13 16 rings
6 5 6 8 9 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00DC3B2000000004

> <PUBCHEM_MMFF94_ENERGY>
63.2984

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18411699902296269791
10948715 1 18113337539347933557
10967382 1 18410009965772330910
11132069 177 18340475682253490830
11578080 2 17842238580928749481
12423570 1 7984837420460849385
12491281 212 18335426763455491809
12592029 89 18189052002234262451
13024252 1 14562807793984765701
13140716 1 18338514114991996058
13172582 1 18335970978851121810
13221675 6 18334856147080282462
13538477 17 18337382841991479630
14144814 61 18409445890548046932
144361 1 18336546130912087266
14993402 34 18409167696979091572
15001771 113 18268152139482213412
15309172 13 18336837415398936002
15536298 74 18343018887461871558
15775835 57 18186802491268776892
16752209 62 18273207599884747495
16945 1 18130211744404867887
1813 80 17170099345627532578
18186145 218 18040709234661806455
200 152 18202002165844220614
20510252 161 18201439207269248577
21267235 1 18411144627507838134
21501502 16 18337102487980114903
2334 1 18410572881556073742
23419403 2 16470574924517003836
23463225 33 18336821983750493558
23557571 272 17202186611591472150
23559900 14 18060132155180452712
2748010 2 16897079436438441598
296302 2 16081088207771226012
474 4 17387133272361771340
528886 8 18409160030404426269
63268167 104 18407761426097396372
7364860 26 18342452690560737980
74978 22 18411141350637195052
9981440 41 17326333728711256336

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
5.34
2.12
1.25
0.34
0.35
-0.66
0.02
0.99
0.27
0.22
0.14
-0.09
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.582

> <PUBCHEM_SHAPE_VOLUME>
194.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$