51875481
  -OEChem-05102411143D

 46 49  0     1  0  0  0  0  0999 V2000
   -6.1183   -1.1403    0.0982 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    1.0299    0.1769 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -0.0153   -1.6420 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -3.0970   -1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -4.3748    0.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    2.0257    1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    1.4142   -1.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    2.8967   -0.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    1.7412    0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    3.5949   -0.7716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    2.8632   -0.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    3.3871    0.0606 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0933    0.2440   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -0.9922   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.2173    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -2.5503   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104   -1.3999   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    4.2995    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -3.2799    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -1.7377    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -2.8993    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    1.7635    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    0.7297    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -4.2530   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    0.8269   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -0.1796    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.3742    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   -1.2835    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -1.3806    1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3528   -0.0763   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    3.9558   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769    0.1348   -2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    0.4173   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    1.6542   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    3.7625    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    4.6865    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    5.1521    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.8389   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -1.4182    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -3.4767    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -5.1519   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -4.1876    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    1.6793   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -0.4839    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472   -2.0786    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.2407    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51875481

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.34
10 -0.42
11 -0.23
12 0.32
13 0.44
14 -0.14
15 0.57
16 0.08
17 -0.15
19 0.08
2 -0.34
20 -0.15
21 -0.15
22 0.46
23 0.05
24 0.56
25 -0.15
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 1.16
34 0.37
38 0.15
39 0.15
4 -0.36
40 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.36
6 -0.57
7 -0.73
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 9 11 22 cation
5 4 5 16 19 24 rings
5 8 9 10 11 22 rings
6 14 16 17 19 20 21 rings
6 23 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03178E9900000001

> <PUBCHEM_MMFF94_ENERGY>
56.2231

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18266748071781662734
10366900 7 18262254213430490918
10816530 90 17826500082185708181
1100329 8 18339643468706659246
11014199 57 17619072733343115110
114674 6 18411703214169969440
12522641 33 18050282863321128943
12553582 1 18121804749665834450
12788726 201 17545341682279878343
13122387 1 17185039363053038570
13140716 1 18196658402464475064
13402501 40 18335988639957226484
1361 2 18266174114227877907
14117953 113 18198343957467781423
14725015 67 18189607246573425178
15110567 62 18410299107260337997
15927050 60 18053946435537449134
16728300 4 17680677404091004914
17138139 8 17127591422358066415
17492 89 17832705669366786851
18681886 176 18342173311497341890
19930381 70 18337392643127935107
20511986 3 17489296534276956957
20775438 99 17687142480443107541
20775530 9 17973740073210742786
21285901 2 17821726122397586461
23559900 14 18186527621909738292
3298306 158 18264494051570092683
338550 245 17977950412281375159
3882209 13 17324328862977173395
463206 1 18272088365698732439
5309563 4 18340205176807980988
532947 4 18411421751930142923

> <PUBCHEM_SHAPE_MULTIPOLES>
553.05
10.23
5.93
1.18
15.26
0.04
-0.02
0.7
-0.94
-6.66
0.83
-0.13
0.02
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1210.439

> <PUBCHEM_SHAPE_VOLUME>
300.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$