2907
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
    4.5940   -1.4357    0.4473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    2.6315    1.3005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.3533   -0.5921 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5961    0.7731   -0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -0.5543   -2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    0.1793   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -1.6861    0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -2.0329    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -0.8352    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    0.3910    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -0.7632   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591    1.4988   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.3029    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    2.4899   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -2.8830    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -2.3483   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -1.1103    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -0.5810    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -1.6367    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    0.1921   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    1.2358    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.8726   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.7561    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    1.4597   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.9131   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    0.6544    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698   -0.2521    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    3.4800   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    2.3617   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2907

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.28
11 0.27
12 0.27
13 0.29
14 0.29
19 0.36
2 -0.29
3 1.51
4 -0.55
5 -0.7
6 -0.81
7 -0.9
8 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00000B5B00000033

>  <PUBCHEM_MMFF94_ENERGY>
19.3074

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410299133156807377
11357001 24 18267300933205046072
12382932 28 18411981355935456514
124424 183 18334010584258136495
12507560 14 18342462573106614099
12507560 18 18260546684757034675
14817 1 12075137996998468732
15375462 478 18343302565345315740
15775835 57 17337333203905593657
16945 1 18336554841179688053
17804303 29 18186528721553449067
17841504 4 18266459995445369483
18511873 20 18334017185522578787
20511035 2 18128257989842105437
20711983 138 18410006607440318658
20871998 184 18200871752116686484
21061003 4 18409441514213917866
21501502 16 18194691594836060859
21524375 3 17119714095876430744
232386 152 18261681445028778662
23402539 116 18201148863580639095
23419403 2 17985233401020895073
23552423 10 17830182659526116149
305870 269 17622438763326003696
53812654 25 18130786793165273452
5493415 88 18335984276106826195
57426455 70 18334865995408721707
5902787 121 18260547870141926754
6992083 37 17632286917171617670
7364860 26 18124038094041913520
75552 356 18338235964272467200
81228 2 18195820574086891648

>  <PUBCHEM_SHAPE_MULTIPOLES>
274
5.67
2.62
1.17
5.08
1.56
-0.29
-3.9
1.72
-0.36
0.62
-0.24
0.15
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
498.181

>  <PUBCHEM_SHAPE_VOLUME>
176.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
