132496
  -OEChem-05142420053D

 69 71  0     0  0  0  0  0  0999 V2000
   -4.1219    3.3853   -3.0050 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.3423   -1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    0.3861    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -2.3186   -0.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    1.3390    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.4375   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    2.6667    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -0.4887   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    3.6688    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -0.4141   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.4482    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -0.5270   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -1.4182    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    5.0082    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -1.3088   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -2.7535    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.1801   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -3.2960    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    6.0581    2.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981   -1.2496   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    0.0033   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -3.5552    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -4.6052    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    7.4120    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8475   -2.0815   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -4.8669    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -5.3817    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    0.5185   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    0.6305   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    1.6608   -2.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    1.7729   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    2.2881   -2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    0.9088    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    1.5108    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    0.1374   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    1.4720   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    2.5087    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    3.1032   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -1.5220   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -0.2303    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    3.8267    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    3.2586    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    0.6227   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.7193   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    0.5643    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.6833    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    4.8496    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    5.3984    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -2.3467   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -1.0108    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -2.4324   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    5.6945    3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    6.1897    3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   -1.5928   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297   -0.2079   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -3.1710    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -5.0069    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    7.8240    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    7.3278    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    8.1201    3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1379   -1.7372   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5661   -3.1370   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7202   -2.0030   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -5.4901    2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -6.4031    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    0.0386   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549    0.2457    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    2.0601   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    2.2621   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 51  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 15  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 20  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 25  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 26  1  0  0  0  0
 22 56  1  0  0  0  0
 23 27  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  2  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  1  0  0  0  0
 28 66  1  0  0  0  0
 29 31  2  0  0  0  0
 29 67  1  0  0  0  0
 30 32  2  0  0  0  0
 30 68  1  0  0  0  0
 31 32  1  0  0  0  0
 31 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132496

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
116
6
70
66
44
39
69
79
115
128
8
85
90
51
73
76
64
86
49
38
119
124
104
54
63
109
120
71
122
82
12
89
45
75
52
93
16
47
59
92
117
36
65
97
113
95
105
127
4
17
83
9
37
57
107
62
110
121
32
26
56
20
132
24
78
23
96
125
15
81
98
67
29
72
112
41
114
101
106
123
13
55
14
91
68
33
46
74
103
87
5
11
129
88
131
18
43
30
84
130
102
27
21
108
77
60
2
99
3
40
61
94
80
42
35
118
7
111
28
34
58
100
25
48
50
31
53
10
126
22
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
11 0.24
12 0.57
13 -0.18
17 -0.2
18 -0.15
2 -0.57
21 0.05
22 -0.15
23 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.66
30 -0.15
31 -0.15
32 0.19
4 0.03
5 0.3
51 0.27
56 0.15
57 0.15
6 0.3
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 24 hydrophobe
1 25 hydrophobe
1 4 cation
1 4 donor
4 7 9 14 19 hydrophobe
4 8 10 15 20 hydrophobe
5 4 13 16 17 18 rings
6 16 18 22 23 26 27 rings
6 21 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
0002059000000001

> <PUBCHEM_MMFF94_ENERGY>
46.3168

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.838

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18188776033622059109
11297750 10 18192716862962181827
11445158 3 17485105303156732812
12160290 23 17169525602099191615
12293681 160 18267576914691997984
12342043 65 18122352534359278890
12758862 11 18260547814935112548
12788726 201 18126841595732666528
13690498 29 18115598183053974734
15230672 131 17895753973170950202
15324884 4 17685209873792868483
15351339 4 18120924015198265593
15775530 1 18121771987607743321
16114785 44 17840047155976252928
18393751 57 16613074006567516128
19315092 285 14137721377370771905
21304303 282 17981900635743771660
21639891 77 18337964475401032162
23559900 14 17900262214649996262
244849 19 18198612427636330000
3610482 184 16805908246339792142
5265222 85 18040720242916694038
57527306 92 17631178489920079953
5969126 39 17702940319830915804
621550 34 17403456767662778001
7399639 24 17329981907358163873
9982175 49 16968011143580905912

> <PUBCHEM_SHAPE_MULTIPOLES>
635.44
12.64
9.7
2.79
37.39
13.53
-0.43
-11.87
-10.98
-5
11.72
-1.95
2.95
7.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1317.997

> <PUBCHEM_SHAPE_VOLUME>
365.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$