2024
  -OEChem-06042102303D

 34 37  0     1  0  0  0  0  0999 V2000
    3.4851   -1.7610   -0.2013 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.0684    1.4511    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.5928    0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -0.3504   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351   -2.8567   -1.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    3.5935    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -2.0252    0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    0.4704    0.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    1.4900   -1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -1.3463    1.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -1.2507    0.4505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199    0.4504   -0.9984 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -0.6408   -0.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2780    0.3470   -0.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3904    0.1981    0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3861    1.3580    0.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8428    2.7280   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826   -0.2486    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    1.5046   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    0.3993   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -0.1413   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.7766    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -1.1874   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    0.8017   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -0.2770    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    1.0066    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    3.1561   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    2.6774   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    2.2329   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -3.7912   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936    4.4622    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -2.6640    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409    0.0383   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    1.2777   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2024

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
133
52
36
73
120
78
118
57
124
6
64
56
128
132
127
31
103
53
104
29
63
101
117
89
91
90
18
131
32
106
39
46
55
9
109
87
94
134
98
114
86
123
37
99
42
49
110
59
125
95
92
108
19
60
116
23
43
77
88
80
2
30
122
10
7
40
119
79
111
130
126
17
83
96
70
45
74
3
105
68
38
102
50
129
34
5
67
51
13
112
115
82
44
97
93
16
71
14
100
22
66
28
24
69
61
20
75
76
81
4
84
113
72
25
85
21
121
26
11
62
33
35
54
107
65
8
58
27
48
12
15
41
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.57
11 -0.62
12 -0.9
13 0.28
14 0.28
15 0.54
16 0.28
17 0.28
18 0.11
19 0.04
2 -0.56
20 0.23
21 0.41
22 0.47
29 0.15
3 -0.55
30 0.5
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.55
5 -0.77
6 -0.68
7 -0.7
8 0.05
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 12 cation
1 12 donor
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
3 10 11 22 cation
3 8 10 18 cation
3 8 9 19 cation
5 1 3 4 13 14 rings
5 2 13 14 15 16 rings
5 8 9 18 19 20 rings
6 10 11 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
000007E800000001

> <PUBCHEM_MMFF94_ENERGY>
38.6479

> <PUBCHEM_FEATURE_SELFOVERLAP>
72.105

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18410577275613572785
12363563 72 18198915712267507574
12403259 226 18334289834283636252
12553582 1 18196955278761191138
12596602 18 15482658062036210663
12707595 3 18340775853539547046
12730499 353 18267311017424461472
13296908 3 18334016133471933939
13533116 47 18343586270116980361
13544592 145 18261108552595020285
13675066 3 11312062062851348565
13955234 65 18342457101138814560
14289901 80 18130223869403636089
14866123 147 16682884658568971434
15219456 202 18336546126712227889
15375358 24 18116425024366176793
15502722 9 18340771545660916864
1813 80 17202500913530305660
18186145 218 17676480636505084597
19862831 5 15430042049637555299
200 152 18060696170169692823
20369508 70 18409443666045215730
20374829 77 18261108543899934875
20645477 70 18342737433675264775
20671657 53 18270403767908728362
20693207 138 18260832579133793183
21065201 7 17385438847680968363
221490 88 18335709355361102330
22182313 1 18114747156837405179
22943178 12 18261672666294726681
23419403 2 17971160718170253492
23557571 272 17749384918710380805
23559900 14 18186801395899226476
312423 11 18130240297421558193
3286 77 18335137566459847220
495365 180 18272075128625278929
5104073 3 18335706070096029217
59755656 215 18335138743613416284
6049 1 18333733519996885773
621550 34 18193837269695607985
633830 44 18335405852103603813
6669772 16 17914910949023731636
7364860 26 18412543236816567328
9709674 26 18260830457662788547

> <PUBCHEM_SHAPE_MULTIPOLES>
396.48
9.42
2.92
1.08
6.11
0.95
0.05
-2.95
0.94
-3.98
-0.34
-0.02
-0.11
1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.316

> <PUBCHEM_SHAPE_VOLUME>
219.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
