68648023
  -OEChem-04182414413D

 36 36  0     0  0  0  0  0  0999 V2000
   -0.0167    2.4417   -1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -1.5282    0.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -1.5900   -0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    3.0120    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -2.1182   -1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -0.9653    1.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    0.4733   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.2158    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    1.1268   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -0.8733    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    0.4337   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -1.5664    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -0.9128   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    1.5971    1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    3.3284   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -2.1354   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   -1.5423    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    4.7441   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -2.8266    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -2.3144    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.6138   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    2.1235   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.9420   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -2.6161    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    2.2337    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    2.1484    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.7149    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    4.9031   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    5.4264    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    4.9513   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -3.6119    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -3.2833   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -2.0987    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603   -1.8802   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444   -2.2589    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -3.3626   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68648023

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 0.08
15 0.66
16 0.66
17 0.66
18 0.06
19 0.06
2 -0.23
20 0.06
23 0.15
24 0.15
3 -0.23
4 -0.57
5 -0.57
6 -0.57
7 -0.14
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
04177C5700000001

> <PUBCHEM_MMFF94_ENERGY>
59.6659

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18409445869068676071
11680986 33 18266721533368781220
12532896 13 17331392074117866758
12788726 201 18046084677963855515
13052359 8 17761208813209683034
13134695 92 18409445929656680351
13140716 1 18337664218315720363
13955234 65 18048887587176248347
14178342 30 17910383223510186346
14790565 3 17976548526108446573
14955137 171 18048600610050525496
16945 1 18120646096327661199
1813 80 18270977777124031567
20559304 39 18194689391549382605
20600515 1 17676479583853085858
20645476 183 17398681103664423278
20739085 24 18341066180380570803
20871998 22 18335134323538271727
21041028 32 18410858737383621331
21524375 3 17258496072514980917
22182313 1 18263060210934609534
2255824 54 17906453582032095405
2334 1 18409157840113595159
23526113 38 18046312401951923247
23558518 356 18189057482622970984
2748010 2 18337091411206594239
3091708 16 9426283042422158543
3380486 145 18051939740632406582
3759504 43 17471576525446736724
4175511 71 18339098041861219827
474 4 17764307636682910665
5845 1 7993133604743063479
59755656 520 16825025746679046197
6442390 28 16823078498738340915
7364860 26 18123193664890699863
81228 2 18119798115106514343
9925002 15 17899722088574364164
9981440 41 16691535904124961032

> <PUBCHEM_SHAPE_MULTIPOLES>
376.37
5.77
5.05
1.13
4.77
5.81
-0.15
-7.32
-1.3
-2.15
0.3
-0.15
0.14
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.142

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$