9477
  -OEChem-05052410153D

 29 29  0     1  0  0  0  0  0999 V2000
    1.2480    3.1640   -0.6996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -2.8362    0.4770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -0.6789    0.1096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    0.1697    2.4000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    0.2613    0.4583 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7433    0.9451   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -1.1226   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367    1.2818   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    2.7461    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    0.5743   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066   -1.8552   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934    1.5054   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.7604    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -3.0891   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -1.1669    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    1.0989   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -0.2372   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    1.1735   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    0.9304    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    3.3355   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.9023    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    3.1375   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   -2.1430    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -1.2400   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897   -1.5046    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -3.6807   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -2.8108   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -3.7148   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    1.8256   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9477

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.08
11 0.28
12 0.18
13 -0.15
15 0.18
16 -0.15
17 0.18
2 -0.18
25 0.15
29 0.15
3 -0.18
4 -0.68
5 1.22
6 -0.35
7 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 10 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000250500000001

> <PUBCHEM_MMFF94_ENERGY>
24.374

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18413106164921034799
11578080 2 17773581897184011385
11806522 49 18338793550101925110
12500047 106 18270392785424287937
12596599 1 18058747835412403494
14178342 30 18339061749060274544
14787075 74 17269183252549017048
15099037 8 18340485672590053471
15442244 35 18337669689987887461
15852999 172 17559112073691732423
16945 1 18189630508321852816
19141452 34 18268147565500285734
19433438 48 18341901787584556322
200 152 18341327898454965751
20645477 70 18194120703351316622
21501502 16 18334860549316551605
21524375 3 18043254531535811661
21634736 98 18124032592389534094
221490 88 18190745425823350110
2306618 200 18131077030439582273
23402539 116 17385722461693810564
23557571 272 17632580456859012619
23558518 356 17968948624643280985
23559900 14 18340753949069252369
23598288 3 17917428765577547213
23622692 118 18341606079080815519
2748010 2 16896800164811686622
2871803 45 18265325282413841887
34934 24 18262798441605274280
46194498 28 16957011019910135863
58051976 100 18409168814071430711
58051976 378 18049726518531504548
633830 44 17530977860518101726
69090 78 18336264527577253857
6992083 37 18339935796348549049
74978 22 18411984628737524189
7832392 63 18337671918938991372
81228 2 17681847198157910376

> <PUBCHEM_SHAPE_MULTIPOLES>
351.42
7.57
3.54
1.19
2.1
0.19
-0.8
2.38
0.34
-1.73
1.09
-1
0.16
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.82

> <PUBCHEM_SHAPE_VOLUME>
224.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$