49795456
  -OEChem-05102409343D

 39 41  0     0  0  0  0  0  0999 V2000
    3.9314    0.4396    1.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.3574    0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    2.0211    0.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.8852   -0.2735 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -1.3756    0.3087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -3.1085   -0.5649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    1.4812    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    1.5085   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    0.7347    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.7236    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.7496    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    2.4898    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    2.3195   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -0.2739    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.5606   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -1.8144   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    2.3458   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.0684    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -1.5248    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -1.9343   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -2.2598    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -3.4867   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    0.0923    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    3.5314    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    2.9360   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2689   -0.0269    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    1.5884   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    2.9766   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -2.3329    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -3.8340   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -2.1838   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -1.2652   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -2.8497   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -1.7665    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -3.1534    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -2.5422    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -2.9413   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -4.5552   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -3.3042   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795456

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 0.09
12 0.08
13 -0.15
14 -0.11
15 -0.15
16 0.49
17 -0.15
18 0.54
19 -0.14
2 0.51
20 0.3
21 0.3
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.4
4 -0.65
5 -0.66
6 -0.82
7 -0.2
8 0.05
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 6 donor
3 2 3 9 cation
3 4 6 16 cation
5 2 3 7 9 12 rings
6 2 4 9 14 16 19 rings
6 8 10 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
02F7D18000000001

> <PUBCHEM_MMFF94_ENERGY>
62.2381

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.657

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18195818580937353302
10759866 29 18117570727844923780
11370993 70 18058721386713651050
11578080 2 17972851891081102949
12403259 327 17489584580073082608
12422481 6 18195554540092467971
12553582 1 17981611777464876815
12633257 1 17775575246923343601
13140716 1 18339365158303083937
13402501 40 17769382617396210286
13583140 156 17703209768255671608
14081887 123 18057872731245897120
14178342 30 18411691110899115624
15006816 218 18127136268859431095
15099037 8 18334858358941265801
16110190 28 18338792296378169930
16752209 62 18341327890424031381
17492 89 18261961846253336883
1813 80 17676206845151253964
19026451 147 15972132386538204158
19141452 34 18264768753383631024
20291156 8 18333168358224666040
20442098 301 18411422846972768980
21421861 104 18264224658177993691
21634736 98 18261118521040008470
21756936 100 16913660502179261672
235170 7 13190631464634406570
23559900 14 17988098707116782708
23598291 2 18113627763252446236
23728640 28 18342455946040661363
532947 4 17403174799181793429
58807428 26 18199202693713590561
6992083 37 18263653874236464177
7064713 232 18200312117434886682
7097593 13 18410012169254181332
9981440 41 17468201488559291424

> <PUBCHEM_SHAPE_MULTIPOLES>
421.98
8.23
3.76
1.24
1.48
1.98
0.1
3.43
-2.81
-0.48
1.26
1.01
-0.25
-1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.462

> <PUBCHEM_SHAPE_VOLUME>
232.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$