24025169
  -OEChem-04252421263D

 53 55  0     1  0  0  0  0  0999 V2000
    3.2762   -2.7266   -1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    3.7177   -0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -3.6918    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -0.3826    0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    2.6362    0.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    1.5919    2.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.5776    1.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    2.9331    2.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -1.0655   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    0.1563   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -2.1233   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    0.6738   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -1.5303   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    0.1405   -0.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9360   -1.6373   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -0.8879    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    1.4305    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -1.3455   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -1.3724    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    2.9666   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -2.2874   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -2.3145    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -2.7720    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    2.8569   -1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -2.1814   -2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    3.6374   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4771   -0.7495   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    0.9554   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -0.1020    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -2.5470    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -2.9519   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.0712   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    1.5138    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -2.3395   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -1.2432   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    0.3848   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202   -2.4944   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038   -0.8845   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601   -1.9711    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -0.9371   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -1.0422    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    4.0016   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    2.3429   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -2.6861    3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    3.1442   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    1.8245   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -3.9098    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -2.4452   -2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -1.1016   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.6408   -3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    2.6215   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    3.9409   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    4.3187   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 47  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24025169

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
12 0.27
13 0.27
14 0.59
16 -0.14
17 0.01
18 -0.15
19 -0.15
2 -0.56
20 0.26
21 0.08
22 -0.15
23 0.08
24 0.28
25 0.28
26 0.28
3 -0.53
4 -0.81
40 0.15
41 0.15
44 0.15
47 0.45
5 0.31
6 -0.34
7 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
3 5 6 17 cation
5 5 6 7 8 17 rings
6 16 18 19 21 22 23 rings
6 4 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
016E985100000002

> <PUBCHEM_MMFF94_ENERGY>
58.6811

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 18333734628256535237
107951 10 17173205787517778184
11045515 52 17970624091179644189
11578080 2 17679271136401775700
12156800 1 14492681934866726980
12160290 23 17691412914653556675
12553582 1 18267867190457878011
12788726 201 17683533840019433607
13140716 1 17691947672668363963
133893 2 18335983151242243097
13681431 1 18411417332282350723
14114207 22 17678718241916489392
15664445 248 18338804420274359198
16752209 62 17762324830613191851
1813 80 18341890749872279967
20028762 73 16466999502353216795
20567600 347 17976253865802747863
20600515 1 18125141746102617333
21033648 29 16247695740714267426
21344244 246 18267873963399271198
22907989 373 17835799699017358151
23419403 2 17836883937789395593
23557571 272 18128243502896486058
23598288 3 17539141553543816359
25222932 49 14517388952832601660
6138700 20 18335984289662017996
7164475 11 17902509294547928278
7364860 26 18128524054623604355
81228 2 18052539868049738179
9925002 15 18122920732482933356

> <PUBCHEM_SHAPE_MULTIPOLES>
492.55
7.49
5.56
2.04
11.05
2.48
-0.31
-3.49
3.97
-7.75
-0.17
-1.65
-0.12
-1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.822

> <PUBCHEM_SHAPE_VOLUME>
280.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$