44246516
  -OEChem-04192417013D

 43 46  0     0  0  0  0  0  0999 V2000
    1.6065   -4.1832    0.6196 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    3.1207    1.9636 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -2.1842   -0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    0.8409    1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -1.2416    1.8384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251   -2.2950    2.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    0.7879   -1.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -0.2053   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.6821   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -0.3267   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -0.9451    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.4221   -1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    0.4161   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832    0.8037   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    1.2888   -2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -1.2144    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -0.8119    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333    0.0608    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -2.8159    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    2.4403    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    1.2918    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -0.3344   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -3.8874   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    3.0822   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    4.1468   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    4.2780    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137   -1.5914   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -2.6255   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -1.6472    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    2.1105   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    0.3274   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6696    1.4797   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    1.8673   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.3914    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8058    0.1636    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -0.1923   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027   -0.3397   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.1989   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    2.8218   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -3.8983   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -4.7251   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    4.7834   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    4.9977    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 28  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246516

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.29
10 0.05
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.43
17 -0.15
18 -0.15
19 0.53
2 -0.08
20 -0.05
21 0.71
22 0.5
23 0.43
24 -0.15
25 -0.15
26 -0.11
27 -0.2
28 -0.2
29 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
38 0.37
39 0.15
4 -0.57
42 0.15
43 0.15
5 -0.34
6 -0.34
7 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 7 donor
5 2 20 24 25 26 rings
5 3 5 6 16 19 rings
6 8 9 10 12 13 15 rings
6 8 9 11 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
02A325F400000001

> <PUBCHEM_MMFF94_ENERGY>
48.7741

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 15576098885597440399
12100795 323 17760371393397740636
12156800 1 11541681541370641308
12522641 24 18200327627553582675
12633257 1 17829305214819633512
12769317 202 18335140864910730606
12788726 201 17257641223984064477
13402501 40 18334019406189437054
14415360 78 18053125066240000128
14681490 219 18197788704459322438
150020 26 17897133915216630528
151778 21 18193278721973057740
17852330 31 18119844446469599379
19930381 70 18413394249667173739
20600515 1 16308475742110903002
23559900 14 17967823721268948415
2818148 4 17907868301188477104
3298306 158 18334008393582229063
35225 105 16263217056431146300
5265222 85 18044105759657062140
86090 222 18187937209002337371

> <PUBCHEM_SHAPE_MULTIPOLES>
557.24
9.19
5.6
1.88
9.58
1
-0.11
-0.42
1.3
-6.95
-1.67
-0.15
0.25
2.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1189.339

> <PUBCHEM_SHAPE_VOLUME>
310.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$