23280599
  -OEChem-05042412363D

 35 36  0     1  0  0  0  0  0999 V2000
    1.2499    0.3052    2.7791 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    1.5086   -0.3830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -1.8986   -0.5770 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    1.9849    0.1334 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    0.5886   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -2.2262   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247   -2.9285    0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.4174    1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    2.5750   -1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -1.9798   -2.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -0.2897    0.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1527    0.1644    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    0.4517    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.2922   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    1.9823    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490    2.1172   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.8668    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    0.7073   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    0.9946   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -2.3238    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -4.3096    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.3672    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    0.0954   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    2.9545    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626    1.3274    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    1.1543   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499    2.8337   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    1.0917    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    0.8072   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -2.8044    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -1.3274    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -2.9219    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -4.6682    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -4.4784   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -4.8583    0.7535 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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23280599

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
31
77
46
99
118
105
55
84
44
47
109
107
57
53
56
81
103
11
97
66
23
100
17
80
101
78
32
28
112
18
9
62
65
114
42
58
115
92
88
19
50
85
40
79
72
76
73
21
71
8
98
20
6
38
116
13
83
106
108
74
96
82
2
93
27
54
3
59
69
95
14
52
117
61
86
102
75
60
49
25
113
94
33
41
87
16
26
10
91
111
67
89
64
36
90
110
7
43
48
34
37
68
39
12
51
45
30
4
15
70
35
29
5
22
63
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.7
11 0.42
12 -0.14
13 0.18
14 -0.15
15 0.28
16 0.28
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.28
21 0.28
23 0.15
28 0.15
29 0.15
3 1.24
4 0.3
5 -0.38
6 -0.55
7 -0.55
8 -0.38
9 -0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 acceptor
5 4 8 9 15 16 rings
6 12 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
01633BD700000001

> <PUBCHEM_MMFF94_ENERGY>
39.085

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12532896 13 18413109459265880734
12716301 132 18271230720611233354
12788726 201 17900842735609277734
13140716 1 18337677403849858634
13294875 104 17843943880692345106
13681431 1 17262718776849049759
16752209 62 18265879423357430455
16945 1 18195818594033277558
17357779 13 17914883469321363215
204376 136 18409730621242284893
20510252 161 18268713977039118075
20600515 1 17401165329611735475
21524375 3 18200305520407434797
21756936 100 16952279696779299404
2255824 54 17764589816102803637
23402539 116 18197498643284110159
23419403 2 17482880784854356167
23526113 38 17489032556875365796
23557571 272 18128547157474768212
23559900 14 17540810595516421997
23598288 3 17971207047206716246
23598291 2 17677312966833750226
23598294 1 18335692901278016688
25 1 17703512090887364724
298252 57 18335426746703098656
3759504 43 18410294718067693940
458136 41 18268435629178589001
633830 44 17916313727332434997
6442390 28 18341058475245976619
81228 2 17983561177094266319

> <PUBCHEM_SHAPE_MULTIPOLES>
408.39
7.23
3.9
1.72
4.53
4.36
-0.74
-6.72
0.56
-3.79
0.48
0.5
-0.04
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.552

> <PUBCHEM_SHAPE_VOLUME>
249.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$