53754001
 OpenBabel05082101323D

 36 36  0  0  1  0  0  0  0  0999 V2000
    0.6649    2.1186   -0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    0.7615    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    0.1405    0.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0329   -1.2897   -0.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4952   -0.2717    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -2.2188    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -1.6492    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    1.9936    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    1.2382   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -1.3857   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    1.0358   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    0.5477   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.2492    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -0.7717    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    0.0512    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -1.7384   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    0.1028    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -0.3954    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -2.3872    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -3.2025   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   -1.5946   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -2.3299    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    2.3811    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    1.7350    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    2.8193    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    0.4605   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.5458   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    2.1115   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -1.2811   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -2.3762   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -0.6518   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    0.8939   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -0.5469    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -1.8659    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.4304    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213   -0.4390   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  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  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  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
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53754001

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
25
21
35
4
16
27
2
33
36
37
34
11
15
19
9
13
3
5
26
17
6
8
31
29
10
12
30
7
24
20
28
22
38
23
39
18
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.49
12 -0.14
13 -0.29
14 0.14
3 0.06
32 0.15
33 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
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>
2

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0334389100000019

>  <PUBCHEM_MMFF94_ENERGY>
43.5537

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18189049957307687418
12423570 1 8162475829062073711
13024252 1 14634867500904049013
13172582 1 18409453557201995568
13380535 76 18198908015727986153
13581323 91 18272930544498034058
14251711 518 17048245259822670382
14577589 140 17968373438322557008
15076042 46 18342463672412227824
15375462 478 18341611572270302598
15490181 8 18199765668761945804
15852999 172 18268703905572943717
15881359 60 18201148957600681391
16945 1 18340220660106956791
17804303 29 18343590642098308050
20871998 184 18273494593799572334
23402539 116 18340192008749539997
23419403 2 17696715077671552509
23463225 33 18336553831614499010
23552423 10 17756715499823147804
2748010 2 17979095798554988215
4663303 62 17129033667864960582
5084963 1 18337112362125668105
53812654 25 17986109849210621063
5706482 22 18200025127741253835
598444 67 17760935039352382046

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.56
2.26
1.27
4.92
0.05
0.35
0.65
-1.63
-1.12
0.09
-0.19
0
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
559.414

>  <PUBCHEM_SHAPE_VOLUME>
166.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
