3346
  -OEChem-05241311213D

 31 31  0     0  0  0  0  0  0999 V2000
   -4.5140    0.2085    0.2200 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    0.2361   -2.2201 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.0049   -0.2929 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -0.8237    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.8030    0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.3518    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    0.9819    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.5737    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -0.0659    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674    0.7273    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -1.6227    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -1.3683    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    2.3943   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -0.8252   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -2.1828   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    2.3605    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    1.5548    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.6380    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -2.2017    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    3.0808   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.4829   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    2.7415    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004   -0.5550   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -0.6640   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -1.8845   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -2.5431    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -2.3351   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -2.7463    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    3.0246    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    2.9427   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    1.9170    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  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 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3346

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.33
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 0.23
15 0.28
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.68
3 1.49
4 -0.35
5 -0.55
6 -0.55
7 -0.14
8 0.08
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
6 7 8 9 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
00000D1200000001

> <PUBCHEM_MMFF94_ENERGY>
37.4523

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410292514807623440
11543360 7 17131553942084503285
12403259 226 18337667503871048492
12403260 363 18339918229842267360
13675066 3 17894916269109281715
14115302 16 18113344123648985743
15196674 1 18410573994290213473
15536298 74 18411138051991697824
16945 1 18334870441069001569
17802600 8 18335981982589008736
17804303 29 18263370192089207270
18186145 218 18272662211741642425
19786989 88 17489874868581329028
200 152 17917425419692690467
20645477 70 18272373083275713134
21524375 3 18116721716221957251
23402539 116 18340761551403693231
23557571 272 18125453152537543734
23559900 14 18409167753225070904
2748010 2 18048884292872417955
3286 77 18410291372325035420
351380 180 18412822469260991850
4990 188 17917714587103326479
5104073 3 18410015446509232537
58051976 100 18342460348018422302
58051976 378 18268995448080142100
69090 78 18342735230304417483
7364860 26 18411703192911151082
9709674 26 18341056224340774270
9981440 41 17392496780603578776

> <PUBCHEM_SHAPE_MULTIPOLES>
323.21
8.87
2.24
1.17
2.46
0.66
0.85
-0.99
1.47
-1.39
-0.32
-0.4
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.114

> <PUBCHEM_SHAPE_VOLUME>
204.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$