43601418
  -OEChem-04242402223D

 41 42  0     0  0  0  0  0  0999 V2000
   -1.6747   -1.0151    1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    2.5463    0.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -2.3058   -0.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    0.5900   -0.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.0397   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -1.3594   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    0.8805   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    0.2648   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    2.1052    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -3.5731   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.4897    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    0.8338   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    1.4011    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    2.4099    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.3540    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -4.5638    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    1.4940   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -0.8818    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    0.9662   -1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225   -0.2217   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -0.6669    2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -1.2099   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -1.7863   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -2.4622    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750   -0.4414   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -0.3248   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -3.4193   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -4.0102   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    2.8690    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    1.7266    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    3.3625    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -4.7792    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -4.1777    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -5.5076   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    2.4193   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -1.8075    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873    1.4797   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -0.6329   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   -1.2604    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -0.8968    3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    0.3937    2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43601418

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.27
11 -0.15
12 0.09
13 0.54
14 -0.15
15 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.28
24 0.36
25 0.15
26 0.37
29 0.15
3 -0.9
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.55
5 -0.14
6 0.41
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
6 12 15 17 18 19 20 rings
6 5 7 8 9 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
02994E0A00000001

> <PUBCHEM_MMFF94_ENERGY>
67.4549

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17549222241831417560
10366900 7 18410299107587827396
10688039 33 17255400942951751842
10871710 139 16316696266682273300
11370993 70 18409724105681620078
12156800 1 17338957118008026226
12236239 1 16486980630078050573
12553582 1 17476090025042627582
12596599 1 17488481787211813134
12788726 201 17060064679810446585
13032168 30 17772751808247947343
13052359 8 18194958780683496062
138480 1 17978789013199417478
13911987 19 18266750262421277572
14251757 17 18261947428480374421
14659021 117 16680344786540672722
14844126 61 16390993986955304754
15375358 24 18334293201353496789
15635459 17 18410017628025661198
17134984 74 18054480730070822823
17138139 8 17271414093107213703
19930381 70 18339077073820500327
200 152 17846779628459999157
20028762 73 18130780179544002846
20279233 1 18335142020040518796
20567600 347 18113892771250775723
20645477 70 18130504154247112373
20832881 197 17470170258743873421
21285901 2 17895183369120694605
23558518 356 18191877729500538177
23559900 14 18336257951586769348
238 59 18412827958466878374
257057 1 17618499887879450246
2871803 45 18343022177185521156
33824 294 18413106173578923950
495365 180 18341032073781529136
5262128 65 17981610364267863463
81228 2 18114753620352528037
9709674 26 18408325453913399343
9981440 41 18408877447505586272

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
8.17
3.89
1.35
2.32
5.49
0.79
-3.18
-1.85
-3.27
0.11
1.07
0.26
1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.024

> <PUBCHEM_SHAPE_VOLUME>
231.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$