5363741
  -OEChem-04232408423D

 34 34  0     1  0  0  0  0  0999 V2000
    3.3363   -0.1309    1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    1.1540   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.0660   -0.6197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9711    0.9660    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -0.3691    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -1.3758   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -1.5626    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    1.2928   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    2.4791   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.0886    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -2.3018   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.0098   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -0.0401    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719    0.0529   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    0.0263   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    1.7828    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    1.0310    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -0.3732    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -0.4741    2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -2.4741    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.6921    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    0.3904   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    2.1219   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.4963   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    2.5121    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    2.6256   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    3.3362   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -0.1684    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -2.1567   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -3.2265   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    0.0754   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.7688   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    1.0121   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -0.0239   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5363741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
30
14
2
26
21
29
1
16
31
25
24
11
22
6
3
19
28
5
27
12
8
4
17
23
20
9
10
7
18
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 -0.3
12 -0.14
13 0.49
14 0.06
28 0.15
29 0.15
3 0.28
30 0.15
31 0.15
6 -0.28
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0051D81D0000000D

> <PUBCHEM_MMFF94_ENERGY>
27.6681

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18123187067625617869
12186901 62 18189354397806761518
12423570 1 13431266727098800069
12932764 1 18412259550005383514
13024252 1 16805323301499449235
13764800 53 18338238167606670128
14817 1 17461755868208091931
15309172 13 18272097049763739638
15534591 1 11531576221772990695
15669948 3 18408035213267159630
16945 1 18042424481480748653
200 152 16660646310047235130
20325693 3 18340782476621483734
20645464 45 17561095686862283902
20653085 51 14692297205072820945
20871998 184 18411426102484158943
21524375 3 17903059045839670949
220403 375 17830729859729201829
22112679 90 18125174967521476453
2306618 200 18201997703251971768
23402539 116 18131342008314884301
23419403 2 16840751889913668127
2748010 2 18123767356499098495
4175511 318 18040715831467998181
5706482 22 18263634074605469659
6333449 129 18273213092826204614
81228 2 18128812121821694222

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.81
2.06
1.37
8.99
0.08
0.16
-0.01
0.72
-1.79
-0.61
-0.64
-0.22
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.151

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$