121582020
  -OEChem-06192423263D

 31 32  0     0  0  0  0  0  0999 V2000
    1.0802    1.7627   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    0.3108    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -0.1956    0.9376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.5953   -0.6781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    1.7348    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -0.3052    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.0376    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    0.8916   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    1.8740   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -1.3724    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.1261   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -1.1739   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    0.0513   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -2.6968    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -0.0840   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042   -1.3825   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -2.1739   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    2.7362    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    1.1991    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    2.4349    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    2.4212   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    2.0775   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -1.9808   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    0.1706   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -2.9183    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -2.7149    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -3.4882    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    0.1851   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.6809   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -3.1199   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304   -1.9127    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 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 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582020

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 0.62
16 -0.14
17 -0.3
2 -0.57
22 0.15
23 0.15
24 0.15
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.73
5 0.18
6 0.23
7 0.3
8 0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 2 acceptor
1 4 donor
5 1 3 6 7 8 rings
6 6 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
073F31C400000003

> <PUBCHEM_MMFF94_ENERGY>
22.2817

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.49

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18342459205836468967
11046707 91 18202563990795817493
11806522 49 18411981364873498608
122479 349 8646773304875385613
12553582 1 18342451548030748523
12824470 246 18272932734999894537
13760787 19 18338240362361397093
14576447 43 18409166614932279806
15209294 21 8213849346181729198
15239191 94 18342454837822683927
15375462 189 18413392038133523953
15537594 2 18411992368595736675
16945 1 17898029953486046136
17349148 13 18041273292991129568
18186145 218 16081656573388419569
18915474 69 18412265042635610838
19422 9 18343304803456040429
200 152 18336271167185094072
20281475 54 18412542102844831593
20291156 8 18341890801274243813
20871999 31 18187637016895527061
21054139 6 18407760348514487222
21634736 98 18339921631466967247
21713013 43 18260821614351285903
221490 88 18337396040315015648
22950370 63 18342183297374380243
23379529 103 18202012039911536590
23402539 116 17023183778175111788
23402655 69 18187929421783582917
235170 7 17022891376791265135
238078 22 18201445795791434513
2748010 2 17899166990258827144
2871803 45 18335976562625195879
351380 180 10447933849942377915
351380 3 18202283649801704303
4259306 186 18339635737507141951
46194498 28 17242444156775471815
465052 167 17987521584193167423
603831 33 18408606933200985992
633830 44 16733555892284209889
6786 2 15904856521039360625

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
9.35
2.45
1.03
6.92
0.9
0.03
4.68
-2.64
0.43
0.31
-0.16
0.05
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.838

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
