129051168
  -OEChem-06202408573D

 29 29  0     0  0  0  0  0  0999 V2000
    4.8404   -1.5772   -0.9929 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -2.2021    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    3.1270    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.0140    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    0.0363   -0.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    0.0411   -0.7596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    0.0806    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    1.2175   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    0.0986    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -1.0762    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -1.0444   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    2.4834   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    1.1467   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -2.2594   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -0.0011    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -0.0848   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    0.9940    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.7413    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    2.3176   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    3.1715   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    1.9993   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    0.0098   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -2.5529    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -2.0641   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -3.0916   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -2.9215    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.1054   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736    0.7708   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    3.9477    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051168

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 0.08
11 0.17
12 0.42
13 0.16
14 0.14
15 0.57
16 0.35
2 -0.53
21 0.15
22 0.37
26 0.45
29 0.4
3 -0.68
4 -0.57
5 -0.73
6 -0.62
7 -0.14
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
6 6 7 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
14

> <PUBCHEM_CONFORMER_ID>
07B12A2000000001

> <PUBCHEM_MMFF94_ENERGY>
34.4501

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18260548960841885412
11578080 2 13253357490185980899
11680986 33 17684930598176529963
12032990 46 18340770433005865887
12251169 10 10087626097012092550
13296908 3 18201999945456995522
16752209 62 18187917344403670010
16945 1 18190999314857984861
17870717 6 18198076793722806862
20300324 65 18335146371422391780
20645476 183 17385446513733809650
20871999 31 18334295391929015527
22182313 1 17682090491170122477
23402539 116 18335974307672322558
23403322 49 18342462508745557878
23557571 272 18341339906972249814
23559900 14 18412256208673827312
2748010 2 17827616352622275197
6049 1 18131347484641136952
7364860 26 17836363018602048345
77492 1 17168132417265046360
81228 2 18411142394193442120
84936 31 17342930761530838360
9709674 26 18337110159208703090

> <PUBCHEM_SHAPE_MULTIPOLES>
303.57
7.52
2.59
1.06
8.54
1.07
0.05
-4.6
-2.42
-1.84
0.23
0.57
0.01
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.116

> <PUBCHEM_SHAPE_VOLUME>
178.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
