24982111
  -OEChem-04242421203D

 45 47  0     1  0  0  0  0  0999 V2000
    1.2706   -0.5498   -1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    3.0759    0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193    1.6042    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    3.0202   -1.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518    0.1605    2.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    0.8411    1.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    1.4914   -0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -0.3737    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -1.4829    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -0.9486   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -2.6208    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -2.4569   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.1439   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.9405    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    2.3197   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    2.3628   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    1.5948    0.4604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6532    0.2440    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    2.7351    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -1.0105    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -1.0087   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -2.1855    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -2.1818   -1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -3.3585    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -3.3566   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -1.8338    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -1.1706    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -0.6406    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396   -0.6461   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833   -3.6012    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -2.4996    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -2.9885   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -2.8323   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    0.8956    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    3.3424   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    1.9198   -2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    1.7301   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    2.6347    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    3.6997    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450    2.7679    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.1148   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -2.2045    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -2.1810   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -4.2729    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -4.2698   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  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 12  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
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24982111

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
45
47
39
10
21
75
43
27
16
49
80
79
18
69
30
7
19
78
29
23
65
62
33
4
53
60
67
17
9
15
28
61
59
42
72
6
54
35
46
5
73
12
56
25
14
74
50
77
70
57
41
55
82
34
48
81
24
32
2
11
37
13
52
31
22
51
8
40
36
66
20
71
44
38
68
76
64
58
63
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
13 0.57
14 0.69
15 0.36
16 0.66
17 0.34
18 0.42
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.43
34 0.37
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.73
7 -0.42
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 6 7 8 13 14 rings
5 8 9 10 11 12 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
017D325F00000001

> <PUBCHEM_MMFF94_ENERGY>
52.1295

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.612

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16520199934596471961
11014199 57 18265621051137061698
12156800 1 13316946461004497449
12403259 327 17632589261631985089
12422481 6 18194981651685099777
12553582 1 18333169462142342674
12633257 1 18059866008277279553
13122387 1 17761488089084387114
14081887 123 18199454623135719768
14178342 30 18050294961684904361
14223421 5 18340195414421059708
14251757 17 17682353153773677223
14251757 5 18122082913745603814
19026451 147 16261791006782539503
19777482 4 18268688624253631383
23728640 28 18342460283926007803
238 59 17108440815793325909
2818148 4 17899449568166920234
3298306 158 17253139835779620181
35225 105 18129371623095458615
3797600 57 16197345215573514976
392239 28 17123384759305108360
463206 1 17476910732968549071
5265222 85 17830749659997682006
5283178 26 17983027660377761550
57527585 103 17460039706282126202
6438718 38 18270678654052718334
7097593 13 18412267229064069322

> <PUBCHEM_SHAPE_MULTIPOLES>
475.18
6.17
4.59
1.76
3.27
0.22
0.09
2.57
-1.38
-1.41
0.5
-1.01
-0.25
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.953

> <PUBCHEM_SHAPE_VOLUME>
264.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$