55337986
  -OEChem-05062412583D

 46 49  0     0  0  0  0  0  0999 V2000
    3.3385   -0.5949    1.5950 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -4.2031   -0.2022 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -1.7267    1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -1.2516   -1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -2.5225    0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -1.8721   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.3801   -0.8245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    1.9198    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    2.0853    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -0.3242    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.4869    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    0.6270    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    0.9529   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    3.0522    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    3.3782   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    0.6153    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    0.0019   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -1.7974    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    4.3293    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    4.4920    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -3.2393    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -1.4746   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -3.7129    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    2.0071    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    0.8125   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -2.3588    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    2.7862   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    2.1987   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -2.3133   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    0.4871    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    1.0923   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    2.9514    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    3.5296   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    5.1969    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    5.4866   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -3.6709    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -3.3520    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -3.7165    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683   -4.4378    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    2.4727    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.3639   -2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    3.8656   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    2.8209   -2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -3.2054   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225   -2.5309   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884   -1.9879   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55337986

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 0.09
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.04
17 0.23
18 0.2
19 -0.15
2 -0.46
20 -0.15
21 0.41
22 0.63
23 0.29
24 -0.15
25 -0.15
26 0.66
27 -0.15
28 -0.15
29 0.28
3 -0.23
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.43
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.57
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 1 7 16 17 18 rings
6 16 17 24 25 27 28 rings
6 8 9 10 11 12 13 rings
6 8 9 14 15 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
034C640200000001

> <PUBCHEM_MMFF94_ENERGY>
79.3849

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18050297156539760454
10675989 125 18335974354938477397
10940486 97 17978517438354446030
11135609 187 18194678405234484457
11513181 2 18271808965239186326
12553582 1 18122920972942982369
12788726 201 18337957890862609436
13122387 1 18410296916980342112
13140716 1 18411989026641617393
1361 2 17908694374081815401
13642711 20 18051384530711174149
13911987 19 18046350996153570189
14068700 675 18339349800149263050
14790565 3 18411147931113083937
15950262 2 15431151568528537396
17492 54 18121501512079123085
17492 89 18338796693749739891
19319366 153 17462273948617073714
19930381 70 18338513152924466539
20715895 44 18042103415595659399
2132832 1 18191284023175358466
22393880 68 18269284465345836006
23227448 37 17981036419398143671
23558518 356 18188778240528348218
23559900 14 18339355267241470458
25265897 201 17411917071652363303
338550 245 18048603612127573017
3493558 16 18114730552372468477
463206 1 18267300022450777383
6669772 16 17548121690615671047
70251023 43 18200051563334454942
7164475 11 18339356375089688627

> <PUBCHEM_SHAPE_MULTIPOLES>
576.05
7.71
6.32
1.43
2.15
0.9
0.47
-2.04
1.84
1.63
0.05
-0.72
0.19
-2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1239.916

> <PUBCHEM_SHAPE_VOLUME>
318.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$