58751755
  -OEChem-04192420163D

 59 63  0     0  0  0  0  0  0999 V2000
   -2.4801   -2.0459    0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    0.9209    2.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1647    2.2968    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -1.3640    0.5655 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -0.2415    1.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547    0.0794   -2.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -0.4264    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -2.2447    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    0.6096    1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -1.5339    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -1.6571    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    1.4814    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -3.5436   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.4238   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -0.4236    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -2.8155    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -1.8765    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -1.3353   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    0.2714   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -0.5949    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -2.9868    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -0.1983    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4761    1.0095   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716    2.7519    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420    0.7130    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983    1.1766   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748    1.4010    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -1.5352   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    1.8083   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    3.5507   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731   -0.8089   -3.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351    3.0789   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2005    1.9468    3.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7616    2.9596   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    0.1362    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    1.2537    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659   -2.0643    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -3.8636   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -3.5034   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -4.3343    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.5877    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -3.7101    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    0.2885    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -3.9846    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   -0.7306    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900    0.0234   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220    3.1305    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626    1.6895   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -2.2400   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8990    1.4413   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    4.5399   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -0.9253   -4.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    3.7009   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.9940    4.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    2.9178    2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    1.7172    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5262    3.6338   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2766    2.2549   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0378    3.5844   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  2 33  1  0  0  0  0
  3 27  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6 19  2  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 37  1  0  0  0  0
 12 23  2  0  0  0  0
 12 24  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 26  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 29  1  0  0  0  0
 23 46  1  0  0  0  0
 24 30  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 28 31  2  0  0  0  0
 28 49  1  0  0  0  0
 29 32  2  0  0  0  0
 29 50  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58751755

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
83
41
116
106
31
117
21
30
80
7
99
64
77
46
104
105
56
124
15
25
113
62
123
82
119
97
38
37
118
13
6
72
93
54
126
89
88
8
94
128
75
112
69
40
108
32
79
48
129
11
52
70
1
71
68
53
10
78
59
122
43
125
29
66
81
57
33
34
18
98
101
76
63
111
44
4
65
87
39
103
85
91
109
127
55
60
107
42
14
45
67
96
35
47
110
90
130
58
24
73
84
86
50
49
95
100
23
2
22
20
92
120
121
9
102
26
114
115
17
19
3
16
5
61
51
27
28
36
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.17
10 -0.02
11 -0.15
12 -0.14
13 0.18
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.31
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.16
32 -0.15
33 0.28
34 0.28
37 0.15
4 0.59
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.71
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.62
7 0.11
8 -0.33
9 0.32

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 4 5 7 8 11 rings
6 10 15 16 17 20 21 rings
6 12 23 24 29 30 32 rings
6 14 19 22 25 26 27 rings
6 6 14 18 19 28 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
03807B0B0000000C

> <PUBCHEM_MMFF94_ENERGY>
140.1698

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17458060473587442139
10906281 52 18410859888915112634
10930396 42 15719388431120283861
11410812 94 16486987176721163728
12013929 112 18130520656497868596
12013929 29 18265337382133683292
12975358 362 17821729412021243708
13560911 23 13912325668178740238
13944108 23 18410573964674036576
14150022 121 17969789777088460811
14394314 77 18334577962075869117
14664723 55 18202570561578958813
14904525 67 18188204304017636925
15064981 113 16343418380946103077
15064981 194 17989202694664333531
15131766 46 18410283723077977821
15183329 4 18338229466335419628
15276724 80 18339077081978028964
15326921 28 12759359032388467423
15519825 34 13912609410929896376
15840311 113 18337391526874119629
17899979 129 18411703162936596670
18393751 57 17894909607979392179
19309040 13 18342178899217717374
2026 5 11455899056799827412
20691028 202 18409443704562790984
21033648 29 17603305921062660091
21033650 10 15410629064243675379
21814621 53 15937234609121252024
21987483 16 8213553607117722116
23522609 53 18060150803306012232
23569914 152 11453397547655552857
25269216 80 17489300954093490135
2748736 6 18337377344992250184
328310 630 18412260661890184144
3610482 184 17775281660402809711
394071 54 18260830406365852284
397830 11 16950286234399106394
3986486 107 18268444576613864836
4169191 19 18408323297745117964
4258327 124 18343858919041308471
4403749 210 17821728347802659771
44555599 121 18342457015592681960
50009960 94 12606312529246853268
504579 68 17561082510329803078
5874358 3 10663550240697760660
5911458 16 18272662250444139528
5937810 71 18265903630521507436
6036956 94 18053949455412200905
6608658 132 17418100896719008489

> <PUBCHEM_SHAPE_MULTIPOLES>
667.15
24.98
4.01
2.21
11.96
0.43
-0.17
28.19
-1.8
4.58
-0.41
-4.08
0.8
-3.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1481.773

> <PUBCHEM_SHAPE_VOLUME>
358.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$