3081137
  -OEChem-04262414353D

 31 31  0     1  0  0  0  0  0999 V2000
   -2.7467    1.5457    0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306   -1.0533    0.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.2002    0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.1007    0.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7393   -0.0701   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -0.3295   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -1.4584    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    0.7379   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -1.6304   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    0.4981    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    1.4900   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -1.8703   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -0.8061   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    2.8469    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    0.6497    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.8040   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.8979   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -1.4846    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -2.2756    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -1.6612    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -0.5249   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    1.7275   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -2.4666   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    1.8108   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    2.2690    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    1.4457   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.8885   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -0.2047    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    3.1218   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.9459    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    3.5571    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081137

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 0.27
12 -0.15
13 0.08
14 0.28
2 -0.53
21 0.36
22 0.15
23 0.15
27 0.15
28 0.45
3 -0.9
4 0.27
5 0.14
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
6 6 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002F03B100000024

> <PUBCHEM_MMFF94_ENERGY>
38.6736

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18272652333606849476
12186901 62 18201732755625933788
12251169 10 18190174581793619122
12346645 44 18335137639795992282
12932764 1 17060329730373306862
13380535 76 18124588687764580501
13764800 53 18202006477896667713
13839132 238 18200881655868146436
13897977 58 18338241577858111020
14144814 61 18408601452980939218
14325111 11 18411981325912688438
15219456 202 17917438579414515510
15442244 35 18264485092669252930
15669948 3 18342731961813271422
15775835 57 18408605829536848272
16945 1 18342739637120237463
17834072 32 18339645512304717569
18186145 218 17773891804453278556
19422 9 18261108548226401530
201361 129 18261110751760713810
20510252 161 18272093790089329545
20871998 184 18272654575511362415
21501502 16 18338511937332917450
21524375 3 17983847896342252349
21652331 79 18268430307666915680
22445834 79 18114454591944159778
23236772 104 18187363254915104450
23402539 116 18200867474530012247
23559900 14 18129103312520557958
23598294 1 18411413994860562465
2748010 2 18125456211034371735
3312278 4 18115868679518835130
7097593 13 17972021553716749466

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.48
2.32
0.86
4.2
1.13
0.08
1.66
0.65
-1.51
0.19
0.44
-0.16
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.741

> <PUBCHEM_SHAPE_VOLUME>
160

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$