3032792
 OpenBabel05082101313D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.5298   -3.9950   -0.8820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    3.8409    0.8812 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -2.8425    0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    3.2816   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -0.9993    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    1.2823   -0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.4519    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    1.3734   -0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -2.9736    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    3.1263    0.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.8028    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    0.5768   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753   -1.5858    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    1.1921   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -0.9704   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    0.4185   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -2.7267   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    2.7028    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -2.1547    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    2.4455   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -2.0522    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    2.7216   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.9385   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.5316    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911   -2.6512    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    2.2491   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -0.8267    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    0.8555   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285   -1.5703   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7813    0.8953   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -3.9064   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    4.0916    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -2.5879    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -1.0838    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    3.5001   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    2.4570   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882   -1.3721   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -2.9318   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -1.4449   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    1.3009    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    1.7141    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    0.6404   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3032792

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
5
43
18
19
38
24
32
8
34
46
37
2
21
13
20
6
44
33
12
22
4
9
40
27
36
45
23
26
41
10
14
39
3
25
28
7
11
31
29
15
30
42
16
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.38
10 -0.49
11 0.12
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.5
18 0.5
19 0.78
2 -0.38
20 0.78
21 0.28
22 0.28
25 0.15
26 0.15
27 0.37
28 0.37
29 0.15
3 -0.43
30 0.15
31 0.37
32 0.37
4 -0.43
5 -0.57
6 -0.57
7 -0.55
8 -0.55
9 -0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 10 donor
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
6 11 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
15

>  <PUBCHEM_CONFORMER_ID>
002E46D800000005

>  <PUBCHEM_MMFF94_ENERGY>
85.4042

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.756

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17977382733363440238
10670039 82 18048890593732626398
1100329 8 18409444799658502274
11513181 2 18202282459731773558
12553582 1 17760367695684151700
13140716 1 18409457960144769971
138480 1 18336825295038150024
14117953 113 17185027272430106276
14790565 3 18412834568791039513
14931854 50 18336560356334350420
15927050 60 18124317366032905727
17859628 97 18192149519420396201
19591789 44 17472701802852600115
19930381 70 18409446977148340411
20642791 35 18410015438215001430
21857420 4 16191648628719048814
22113638 7 18410566258621700766
23227448 37 18340203102149451358
23559900 14 18338787927573341017
3014063 31 18410295800589265716
3298306 158 18264766739260058773
338550 245 18261675986541966564
463206 1 18266740379437044322
6287921 2 18198624337053121458

>  <PUBCHEM_SHAPE_MULTIPOLES>
458.21
8.68
5.9
0.85
1.46
0.75
0.01
-0.66
-0.67
1.93
-0.08
0.34
-0.1
-1.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
908.354

>  <PUBCHEM_SHAPE_VOLUME>
273.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
