10522624
  -OEChem-05042417423D

 34 34  0     0  0  0  0  0  0999 V2000
   -1.0987   -0.2171    2.4493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    1.1740    0.3426 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -3.2724   -0.3128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    0.0209   -0.9189 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    0.2934   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    1.5028   -0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -0.6713    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -0.7497   -2.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -0.2343   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -0.6978   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    2.2914    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -0.9232    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.0052    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -0.0476   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    0.4424    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427    0.3896   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    3.6233    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -1.5684    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    0.6346    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -1.9959   -0.5310 C   2  0  0  0  0  0  0  0  0  0  0  0
    1.5796    2.4543    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    1.7804    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707   -1.5913   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944    0.0153    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -0.2332   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    0.6342    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    0.5352   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    4.2605    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    3.4776    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    4.1448   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -1.7820    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.9131    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -2.5029    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -2.3914   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 20  2  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  ISO  1  20  14
M  END
> <PUBCHEM_COMPOUND_CID>
10522624

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
21
86
58
8
80
95
35
33
28
10
19
57
54
7
16
41
23
93
40
50
55
12
37
24
91
81
63
60
48
31
53
13
89
34
79
78
30
76
85
49
29
27
61
90
88
42
62
52
71
11
36
14
15
64
92
26
77
59
4
32
39
72
44
75
43
70
66
38
3
9
74
56
87
20
46
82
17
69
83
2
51
45
5
94
6
47
84
25
68
22
73
65
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.05
11 0.28
12 0.28
13 0.18
14 -0.15
15 -0.15
16 -0.15
19 0.18
2 -0.18
20 -0.01
25 0.15
26 0.15
27 0.15
3 -0.14
34 0.15
4 1.51
5 -0.35
6 -0.55
7 -0.55
8 -0.7
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
6 9 13 14 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A0900000000001

> <PUBCHEM_MMFF94_ENERGY>
35.8427

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 18187645774133513183
12166972 35 17989203712028322408
12403260 363 18340194229057701797
12507560 14 18339070485414345734
12592029 89 18262238811746566635
12616971 3 18343578534712120773
12633257 1 18412255143247501526
13140716 1 18335699485436747674
13533116 47 17894631426762082209
13583140 156 18042131006006762834
14178342 30 17461444921186966826
14466204 15 18121490263649932784
15295992 7 18113339708348616329
15342168 16 18339931531762801893
17349148 13 17917989477689664894
17804303 29 15430323473132830251
17980427 23 17702077310218162360
18186145 218 18342181059321918589
192875 21 18130791122650563640
20715895 44 18199464373044401537
21033648 29 17022888052428399989
23402539 116 15984520253044943791
23558518 356 17974290125145701062
23559900 14 17489597740101005398
345986 75 17826774959844187434
4340502 62 18342184319962121459
474 4 18131358500641134503
495365 180 18186522115698224936
5104073 3 18334581265469143857
633830 44 18202292385696261925
74978 22 18341056306361436246
9971528 1 17917431974107943214
9981440 41 17272834662087692362

> <PUBCHEM_SHAPE_MULTIPOLES>
397.57
9.54
2.81
1.78
3.8
0.77
-0.58
3.91
-1.93
-3.15
0.07
-0.44
-0.43
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.748

> <PUBCHEM_SHAPE_VOLUME>
245.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$