975515
  -OEChem-04232411173D

 43 44  0     0  0  0  0  0  0999 V2000
   -1.5321   -1.0432   -1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -1.1697   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    2.6777    0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -0.6093   -0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    0.8880    0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.8031   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -2.9207   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    1.5219   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -3.3679    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -1.4727   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    1.4414   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    2.9135    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.5317    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    1.4798    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -3.2596    2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    2.8331   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    3.5690    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -0.6788   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714    0.9053    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -1.5542   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    0.0297    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -1.2000    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -2.3184   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -3.0402   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -3.5590   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -2.7930    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -4.4134    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.0388   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -0.1239   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    0.9531   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    3.5603    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -3.6561    2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -3.8326    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -2.2196    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    3.3450   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    4.6526    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    1.8552    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -2.5249   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541    0.3047    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335   -1.8810    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -2.4422   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -3.1325   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -2.3692   -2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
975515

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.57
11 -0.15
12 -0.15
13 0.09
14 0.54
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.28
28 0.37
29 0.37
3 -0.57
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
5 -0.55
6 0.12
7 0.06
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 13 18 19 20 21 22 rings
6 6 8 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000EE29B00000021

> <PUBCHEM_MMFF94_ENERGY>
81.6628

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17984706876868993615
1100329 8 18338232777939931626
114674 6 18261116291788679442
12107183 9 18054241938278496481
12553582 1 18267578010130289102
12788726 201 17614011694305311826
13140716 1 18123464140413986952
13533116 47 18342458192730348883
13583140 156 18333729096660560815
13785724 45 17839480898877135039
138480 1 18339082584099731326
14178342 30 17697861911043150625
14790565 3 17907024228304154412
14844126 61 17179954134612277474
15042514 8 17762903160818106854
15375462 189 18335984151727094542
15403338 16 17825947027557420395
17492 89 18411985767114958115
19930381 70 18335422374416010899
20291156 8 18266178335795822450
20645477 70 18334851766377352521
21421861 104 18409165506582771992
2255824 54 18409732902133292876
229767 44 15233545736715256698
23559900 14 18411976957841764937
314173 41 18339369547912874998
3421961 26 18411421687395110584
352729 6 17257648353682776924
4283 87 18412258458456274103
5104073 3 18271534168994246953
7097593 13 18413388722186799165
9709674 26 18336271248810448321

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
8.87
4.64
1.16
6.98
0.55
0.14
1.71
1.17
-5.54
0.88
0.08
1.2
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.937

> <PUBCHEM_SHAPE_VOLUME>
248.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$