985
 OpenBabel05082101303D

 50 49  0  0  0  0  0  0  0  0999 V2000
   -5.7989   -2.1575   -0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -2.3435   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    1.9695   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    1.2741   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0220   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    2.1662   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    1.7024    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    2.7729   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030    0.8120    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    1.7278    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -0.5347    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    0.8318    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   -1.4045    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -0.2620    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1333   -1.8290   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102   -1.1759    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -2.6152   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -1.9562   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    2.8558   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    2.3105    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    0.9437   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    0.3653   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    0.1370    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    0.6850   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    1.6078   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    2.9971   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    2.6166   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    2.0104    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    3.3826   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    3.4625    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    0.6420   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    1.3742    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    2.2479    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    1.1225    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -0.3398    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -1.0992    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    0.3455   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    1.4496    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745   -0.8637    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -2.3001    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.2097    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.8718    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214   -2.4614   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -0.9627   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -1.8987    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9019   -0.5634    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -3.4597   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -3.0124   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -1.9854   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819   -2.6520   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 50  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
985

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
35
17
42
14
3
43
10
34
2
11
32
41
13
6
38
12
20
29
31
44
16
9
36
30
18
4
27
37
39
21
15
22
28
23
8
5
40
25
19
26
24
33

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
16 0.06
18 0.66
2 -0.57
50 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 18 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000003D900000023

>  <PUBCHEM_MMFF94_ENERGY>
3.9651

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18259994755784672636
11393246 34 18339640036384432606
12596602 18 17917712409602510856
13533116 47 18338236088890108216
1420 369 18261112997358819944
14251740 57 18411421696660141844
14251751 18 18340491075891137306
14251764 30 18268151951421907430
14848178 5 18261389005084807913
14950920 106 17632580435331715184
15163728 17 8286208274709043537
15880784 105 18412266138147976184
17959699 21 9367344838649861388
20621476 21 18198067985003338774
20621476 51 18271240642160156455
21401589 2 12175620689744854597
21774942 28 11674871200667035430
25122255 55 18409165489297342637
2838139 119 9367080938236064873
3014063 24 18341608261225109479
3089732 80 18337395946358939758
312425 54 18202006520709119608
444735 86 18040991792250481146
59682541 35 10951767530605542589
6712543 237 16917076564136337223
8863177 126 18341613673295183430

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
16.22
3.53
1.36
8.59
0.51
-0.03
15.95
-2.01
-1.42
1.1
-0.34
0.13
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
654.917

>  <PUBCHEM_SHAPE_VOLUME>
227.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
