638
  -OEChem-04202400263D

 32 34  0     1  0  0  0  0  0999 V2000
   -2.3359    0.0183    0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -1.6138   -1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    0.9160    1.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -1.7632    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -0.2395    0.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    1.4066   -0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -2.0364    0.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    0.5087    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072    2.8009   -0.3781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    0.5593    0.0390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8601    0.6267   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.2899   -1.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5207   -0.2151    0.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4912    0.9316    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.1785    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.5977    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.9178    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   -0.7925    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    1.5191   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    1.5600    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    0.3565   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936    1.6524   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.0124   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -1.1579    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914    0.8235   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    1.9032    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -2.2142    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -2.1950   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    2.2239   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919    1.6521    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    3.0166   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    3.5690   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  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
 15 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.54
12 0.28
13 0.28
14 0.28
15 -0.07
16 0.04
17 0.14
18 0.87
19 0.55
2 -0.68
27 0.15
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
4 -0.57
5 0.05
6 -0.53
7 -0.57
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 donor
1 8 donor
1 9 donor
3 5 7 16 cation
5 1 10 11 12 13 rings
5 5 7 15 16 17 rings
6 6 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000027E0000001E

> <PUBCHEM_MMFF94_ENERGY>
49.1875

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.218

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18130497591616315271
10608611 8 18041269998202814452
11471102 20 18335699421096276932
11796584 16 15698008414179292028
12236239 1 17988924457169836929
12403259 415 17676204658659401076
13140716 1 18261392295214529202
13581323 91 14345796045786247963
13583140 156 15865172732710896160
15219456 202 17894625937878293069
15342168 16 18116162236444349437
15653759 3 16732702735727315001
15775835 57 18341331175372354117
16945 1 18261946367423031018
17834072 33 18341608235813650991
1813 80 17984432828213004334
18186145 218 18410852166241686878
19026448 5 18130784585720661045
19050596 39 18343016683689993963
19422 9 18201994464952249119
200 152 18342163462999168679
20645477 70 18335687317715218791
21041028 32 18265617589271757504
21501502 16 18339918341717528630
21618674 53 18202290229548825995
21639500 275 18337096969231963140
2255824 54 18409444783026999398
22854114 111 18334856121468675564
23402539 116 17989200452243057460
23402655 69 18344147007624310372
23559900 14 15358243876103941666
23598291 2 18272641368412756047
25 1 18335983151152331612
2748010 2 18116722996370332578
2838139 119 15982545681366763368
474 4 18409166649060052528
5104073 3 18408322215460735611
633830 44 18341336664387959876
77492 1 18060133254085347597
81228 2 15590993745784782731
9981440 41 17479713358185014816

> <PUBCHEM_SHAPE_MULTIPOLES>
342.63
8.75
1.99
1.12
2.56
0.35
0.17
2.02
-1.44
-2.25
0.09
1.61
-0.04
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.581

> <PUBCHEM_SHAPE_VOLUME>
184.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$