14433034
  -OEChem-03242304243D

 38 41  0     1  0  0  0  0  0999 V2000
   -2.3953    1.3708   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.1638    1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    2.5848   -0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    1.7984   -2.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    0.3193    0.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    0.5830   -0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7600   -0.3898   -0.9162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1029   -0.1679    0.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0064   -0.9350   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    1.6683    0.6372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3326    0.7000    0.9128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0599   -1.5237   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.3790    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    1.3114   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    1.0850    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    0.1878    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -2.0022   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -1.5159    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -1.4455   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -2.0858    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    0.2088   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.4062    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    2.2731    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.4565    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.3877   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -1.1436   -2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    0.5078    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    1.8907    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -2.8044   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -1.9375    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.0978    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -1.7984   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -2.2808   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -0.6464   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -1.7998    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -2.9679    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -2.4010    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    3.2732    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14433034

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.28
11 0.56
12 0.14
13 -0.28
14 0.66
15 0.06
16 0.45
17 -0.29
18 0.42
2 -0.56
29 0.15
3 -0.68
38 0.4
4 -0.57
5 -0.57
6 0.06
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 9 19 20 hydrophobe
5 1 6 8 11 14 rings
5 2 8 11 13 18 rings
6 6 7 8 12 13 17 rings
6 6 7 9 10 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00DC3B0A00000001

> <PUBCHEM_MMFF94_ENERGY>
60.3075

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17897448289563505186
10948715 1 13686310087874112003
11086676 242 18337403724095988787
11132069 177 18270109240631874482
11315181 36 8502381053524216136
11578080 2 15792558811569537949
12011746 2 18343868796695975359
12251169 10 18271812375237022723
12382932 28 18272645740726380018
12403814 3 18261106422006638692
12423570 1 7888187775424851408
12491281 212 14476957874237379483
12696612 119 18341612680535057576
12716301 132 17970055665401623633
13140716 1 17837201950232183106
13172582 1 18343590624565056295
13464514 151 16749848240915546573
141345 1 14476415888129911751
14223421 5 18270116945318309410
144361 1 18051165697347113151
14617773 55 17269742899413903846
14817 1 11596864019586368917
15309172 13 17917990568368712934
15881359 60 18051099735418696687
16945 1 18341335607815539595
18981168 100 16772364409601728002
20691752 17 18114470058147753427
21501502 16 18197218263597529489
22721475 48 18409450327254499506
2334 1 18343014493520767758
23388829 49 17549255286808664767
23419403 2 16765865278053151255
23493267 7 17973452001011245710
23559900 14 18191868912639288238
2748010 2 18270393893641797430
598444 67 18192715531585383095
81228 2 17749385919495769877

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
4.62
2.37
1.52
0.63
0.08
-0.4
-0.77
1.54
0.17
-0.43
-0.13
0.14
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.199

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$