6506
 OpenBabel05082101303D

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.9699   -0.4015    1.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -1.8079   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    0.0711    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    2.1486   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -1.7515    1.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -0.7274   -2.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    1.1622    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -0.6612    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -1.5139   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    0.6882   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -1.4648    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -0.6872   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362    1.3494    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -2.5642   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.8859   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    2.8172   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -2.8608   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    1.6597    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    3.6578   -1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -2.0793   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -2.2470    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.5315   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.4080    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    0.0235    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -3.5028    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -1.9848    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    1.5832   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.2484   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    3.4599    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    2.0746    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -1.9310   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -3.4236   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -3.4392   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    2.2874    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239    0.9759    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    2.2960    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    4.3935   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926    3.0310   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214    4.1843   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6506

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.06
11 0.66
12 0.66
13 0.66
14 0.28
15 0.28
16 0.28
2 -0.43
24 0.4
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 -0.57
8 0.34
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor

>  <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>
0000196A00000010

>  <PUBCHEM_MMFF94_ENERGY>
23.1197

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17489299853996007331
11759241 127 17844260733588830052
12532896 13 18188213087214245784
13836976 161 17616241491196374157
14817 1 8665751932206633651
16945 1 17825421589156674867
17134986 127 18048315539880258885
17357779 13 18058157513447749671
18186145 218 18054523399832195344
192875 21 17969782084838385052
20645477 70 17326328828084791893
21285901 2 18059579126454215103
21304303 282 18042943468043381231
21524375 3 17828494569532185096
22620623 9 18272381879173329543
22713019 5 18337380647695942071
23382010 3 17986944163756336601
23402539 116 18268710700280238678
23419403 2 17059197319216714745
23557571 272 18200321042667292230
23558518 356 17968101919317844514
23559900 14 17986392196931258886
238 59 17836087767132922901
3060560 45 17687183088973236037
43658 37 18191022296474177005
59554788 62 18057627522831095746
633830 44 17556870117811935145
6913067 236 17843956173242316686
81228 2 18265636405354241291

>  <PUBCHEM_SHAPE_MULTIPOLES>
349.93
6.89
3.9
1.61
6.86
1.93
0.1
3.4
-2.24
-6.36
-1.33
-0.22
-0.53
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
680.48

>  <PUBCHEM_SHAPE_VOLUME>
210.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
