9875401
 OpenBabel05082101313D

 47 50  0  0  1  0  0  0  0  0999 V2000
   -0.0259    5.2698    0.5500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    2.9756   -0.8799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -2.4175    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    0.7991   -0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -1.9935    2.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516   -1.3960    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    0.6631   -2.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.9010    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -0.5094   -0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    0.1697   -0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -2.2404   -0.6107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5199   -2.2377   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -0.9342   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -1.5500   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -2.0771    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -0.8637   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    0.2181   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -1.3423    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -1.4137   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317   -0.9983    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -1.0698   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.3111   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.8624    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966   -0.5114    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.9188   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    2.0407   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720    2.4294    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    3.5611    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    3.9619    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -3.0781   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -3.2600   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   -1.6045   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744   -0.9809   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.7498   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -0.5006   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    0.6893   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -1.4167    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -1.5783   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -0.7943    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -1.0003   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    0.3920    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.0268   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053    1.8673   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484   -0.6324    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -1.2316   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065    1.9693    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    4.0521    2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  2  0  0  0  0
  6 23  2  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  6  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9875401

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.12
10 -0.73
11 0.28
12 0.3
13 0.3
14 0.12
15 0.78
16 0.12
17 0.3
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.28
23 0.57
24 0.34
25 0.71
26 -0.05
27 -0.15
28 -0.15
29 0.16
3 -0.43
37 0.15
38 0.15
39 0.15
4 -0.56
40 0.15
41 0.37
46 0.15
47 0.15
5 -0.57
6 -0.57
7 -0.57
8 -0.48
9 -0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 2 26 27 28 29 rings
5 3 8 11 12 15 rings
6 14 16 18 19 20 21 rings
6 4 9 17 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0096AFC900000012

>  <PUBCHEM_MMFF94_ENERGY>
85.6747

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

>  <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18050288064790054467
10291535 26 18411982438172126746
10670039 82 18340780265008985364
10937287 8 17693096258387281105
11578080 2 17630070185871554966
12107183 9 17758668950435743650
12156800 1 15766168282209524257
12788726 201 18336257964429187659
13761468 95 18191021192878170164
14142880 1 18200606804580403827
14251764 38 18269277863886474590
14363568 33 17834125512175799785
14713325 29 18342461400274743083
15968369 153 17987508377301094176
17818456 19 18265043636070871482
17844677 252 18410298017193707006
20764821 26 18338248158017677224
20775438 99 16899304324288932743
21033650 10 18266764432077094966
22956985 138 16962679074500646778
23558518 356 17977100163338978019
373842 8 18267015253888752848
392239 28 18410865377281897609
4616759 239 17677608851911204968
469060 322 18270978906953202963
5171179 24 18126272280675019085
550186 7 18129946676519635908
6700243 42 17701007528116685750
7808743 9 18198624324158144168
9849439 229 17765153873662889761
9981440 41 18339360751830837659

>  <PUBCHEM_SHAPE_MULTIPOLES>
558.24
10.97
4.98
1.66
17.75
8.02
0.22
-2.64
-0.85
-5.16
1.38
-0.26
-0.38
-0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1188.695

>  <PUBCHEM_SHAPE_VOLUME>
310.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
