61386
 OpenBabel05082101303D

 53 52  0  0  0  0  0  0  0  0999 V2000
    2.8722    0.5948   -0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    2.8234   -0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    0.5216    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -0.4222    2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    0.3771    1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -0.3875    1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    1.3433    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -0.6882    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    1.0628   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3356   -0.5780   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.9950   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755   -0.9657   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -1.5651   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088   -1.1508   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    0.3332   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    1.8935   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0349   -0.8865   -2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047   -3.0461   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -1.2545    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    1.5568    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    0.2725    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -0.1690    3.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -1.4499    2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -0.6539    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    0.5849    2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -1.1021    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495    0.6048    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    2.3777    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    1.2328    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    0.0072   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -1.6964   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    0.0169   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.2111   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436   -1.2254    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839    0.4491   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    3.0349   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    1.7804   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834   -0.3108   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2161   -1.9882   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522   -0.9814   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -1.4059   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.7374   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    0.9332   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.6202    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1444   -1.1729   -3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6518   -1.5596   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4198    0.1312   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -3.2800   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -3.3081   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -3.6840    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083   -1.6486    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628   -0.1774    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620   -1.7039    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61386

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
16
13
51
19
55
17
30
48
53
21
15
37
29
26
47
11
61
58
39
7
50
9
33
67
5
20
12
46
52
35
23
10
32
62
60
8
4
63
42
66
2
57
38
59
31
18
28
45
54
14
36
68
34
41
24
6
40
65
44
27
3
49
25
64
43
56

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
15 0.28
16 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 hydrophobe
1 2 acceptor
3 13 18 19 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0000EFCA00000010

>  <PUBCHEM_MMFF94_ENERGY>
9.0288

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 17312819398447512424
10883706 17 18128811040271066983
11088757 655 16128079153373999791
12555020 224 18187093862013986531
12596602 18 16271651087836931386
12670543 26 16660364783409474345
12954195 1 17458342992769064509
13177829 20 16702299049313710042
13533116 47 18342182184957083344
13885169 86 10375286921941199058
14251752 14 15719391724463075922
14251757 52 12035724289246191839
14931854 50 16661221248009169930
15052358 14 17095242518842447307
15183329 4 17385438800420497297
15188451 53 17846497010868649730
15475509 8 14418133997830289023
15519825 34 17131822158239429798
1768 4 11167928165782465514
190975 80 14476953524052563735
20028762 73 18060425681588158894
20567600 234 14333122009428171642
20621476 78 18411418397234020371
20621476 91 16056883524601066163
21279426 13 17312823796884433281
21307412 95 17749119867430290323
21315763 87 13326583986092047645
21315764 119 15502378906971117754
21637258 2 18202001010239548633
21728266 224 17561092380111915185
2215653 11 17822014219796719889
23559900 14 17822584913676974528
3014063 24 18271808982461083950
5207 123 18041290902183118776
5283384 97 18410577258054330442
54076057 255 12973604451969170439
59682541 35 13686291392224480559
59682541 52 18334012830568328261
59755656 215 16950554472523980799
60123966 16 17531813583370219916
6438161 24 17275096272308372983
96874 4 17988637484989169327
9689198 14 11530768072252477127
9980921 221 17241334560132195677
9980921 52 18057309592198981415

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
21.15
2.47
2.05
16.5
0.07
-0.51
-18.64
8.15
-5.08
0.89
3.45
-0.07
-1.94

>  <PUBCHEM_SHAPE_SELFOVERLAP>
694.79

>  <PUBCHEM_SHAPE_VOLUME>
240.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
