14287397
  -OEChem-12171808073D

 42 42  0     1  0  0  0  0  0999 V2000
    1.2533    2.2138   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    0.2164    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -1.0169   -1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.7273   -0.4434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8391    0.1282    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    1.2879    0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0393   -2.0427   -0.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2036    0.7794    0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9625   -0.9862   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -0.3283   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -1.7944    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -2.9023    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    1.9190   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -0.9770   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -0.1714    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    0.9991    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    1.8280    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    1.5745   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.1641   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.5566    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -0.4515    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    1.8227    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -2.5953   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -1.7430   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -0.6057   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -1.3230    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -2.7585    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -3.0958    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -3.8846    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -2.4928    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    2.7189    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    1.5720   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.3474   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    2.5108    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -0.5623    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.5635    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    1.3502    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    2.8128    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    1.9621    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.1376   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496    2.6579   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    1.4412   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 34  1  0  0  0  0
  2  8  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14287397

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.29
11 0.06
14 0.49
15 -0.14
16 -0.28
17 0.14
18 0.14
2 -0.68
24 0.15
25 0.15
3 -0.57
34 0.4
35 0.4
36 0.15
4 0.14
6 0.28
8 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
3 16 17 18 hydrophobe
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00DA022500000003

> <PUBCHEM_MMFF94_ENERGY>
40.8381

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16009037184853965624
10382601 240 18261396581275054507
10498660 4 18335133177288393189
10646746 165 18410295826021478746
11046707 91 8646499513162384489
11543360 7 13973680658923189408
11615756 256 18336836406213808845
12363563 72 10231751197840715189
12403260 363 18266446792668812014
12654215 9 18272657839876190310
13464514 151 18341619187289535926
13544653 18 7925624493178572831
13583140 156 16153978140622284621
14123255 52 18410013208931510089
14251745 187 18343579655108001112
14251764 30 13335288707800769640
14251764 38 17700674410068676873
15163728 17 17390819973921128820
15775835 57 18341052934927958351
16945 1 17986959746425103142
17834072 32 18338520840826911505
1798214 55 18411984628943239505
18186145 218 18271535233755816998
18219364 16 18408611361750189665
18915474 69 11167946883048825240
19784866 9 18335700481800504594
21041028 32 17686334270255240731
21524375 3 18410570725667354103
22182937 141 18340496637984393323
22854114 111 18336830788697135939
231179 274 18409446947368412453
23402539 116 18342450465804634340
23402655 69 17917716794194510972
23493267 7 18192438687221571722
23559900 14 18343591729199937166
25 1 18412550881415275039
305870 269 18335133185366747979
4028521 119 18202286887964101369
474 4 18410012143705884553
5895379 119 16554536587552069425
633830 44 18411702097240946638
6442390 28 18262254282445652747
7226269 152 18273207600122456136
7832392 63 18272933804161998919

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
8.22
2.67
1.17
4.48
0.66
-0.12
-6.02
0.59
-0.14
0.25
0.1
0.03
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.717

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$