12643
  -OEChem-10171906593D

 35 35  0     0  0  0  0  0  0999 V2000
    1.9619   -0.6854    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.7477   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    0.3263    0.8660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.6379    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    0.5430    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    2.1120   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.2678   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -0.8435    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    2.3148   -1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.0494    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -1.2821   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.8806    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -2.1132   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -1.9125   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    0.1916    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220    1.1611    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    0.3188   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.8392    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    1.2526    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    2.7166   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    2.5150    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241   -1.5874    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -0.8284    2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -1.1686    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    3.3833   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.8331   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    1.9141   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    0.7505    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -1.4479   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -2.9167   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -2.5641   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.1890    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057    0.5283    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    1.9019    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040    1.6650   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12643

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.78
16 0.3
2 -0.57
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.37
4 0.14
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 8 hydrophobe
1 9 hydrophobe
6 7 10 11 12 13 14 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>
2

> <PUBCHEM_CONFORMER_ID>
0000316300000001

> <PUBCHEM_MMFF94_ENERGY>
34.4097

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 12679470768034413904
11132069 177 18340781406958478739
11221954 11 17831854655761326061
11543360 7 13470106541368406112
12173636 292 17489874825441680537
12363563 72 11674885493410432376
12403814 3 18408884070482345233
12892183 10 17676483943677524968
13214271 11 18040713671152136861
13296909 8 16805605828727453205
13583140 156 18042398045788367090
13675066 3 18333447626047038152
14289901 80 17530978950928137890
14614273 12 18272078414148815927
15279308 16 18189335680265419113
15309172 13 18131357388550689923
15342168 16 17988368048937320049
15375462 478 17894353288880099197
15775835 57 18342735217508894160
16945 1 18333740125735591511
1741750 31 17847059999867296858
17834072 14 12829774110440580587
18186145 218 17775290439357939710
18219364 16 18273210893871832921
18380122 1 18265350438374495187
200 152 17023458763350704123
20645477 56 18272652389668212648
21296965 12 18337100160366218989
21524375 3 18343016705254819430
22959321 28 18187652417888575445
23402539 116 18114178679234823611
23557571 272 17970935300784566213
23559900 14 17679603154822962351
25 1 16988570073863693306
27216 239 18335415747107295569
2748010 2 18195534683799210143
3286 77 16443352021862626316
6049 1 18048056081180266079
633830 44 17203058374130432676
81228 2 17913757594641635279
9925002 15 17909273825167791031

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
7.22
2.18
1.62
9.05
0.15
0.1
3.67
3.29
-1.02
-1.25
-1.57
0.02
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.805

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$