56851586
  -OEChem-04262417333D

 58 61  0     1  0  0  0  0  0999 V2000
    3.8441   -3.0277    0.6833 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -2.4993   -0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481    1.3242    1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -0.5275    0.1740 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.1059    2.8252   -0.1793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    0.6987    0.8918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0684    1.6784    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065    0.8923   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647   -0.5530    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    1.2511    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -1.7403    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    1.5843   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    1.4271    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.9416    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    2.0936   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    1.9365    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    2.2698   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -2.4063   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.6643    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    2.4501   -2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.1250    1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -2.5934   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -1.8516    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.3162   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -1.5029   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -1.7895    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.2116   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747   -0.7848    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    0.7931   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    0.5064    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    1.5542    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    0.5055    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    2.6046    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    1.9603    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292    1.1506    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9938    1.0969   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1729   -1.2287   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576   -0.8400    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -2.6182    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -1.7654    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    1.4506   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    1.1805    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    2.6814   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -2.6251   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -1.3318    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    3.4908   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    2.3246   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199    1.8046   -3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.1634    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    2.8052    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    2.5590    2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -2.9546   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -1.6498    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    0.0183   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -1.0329    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    1.7684   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    3.0983   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    3.5722    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 31  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 31  1  0  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  2  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56851586

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
141
45
130
99
136
110
13
44
72
60
106
68
121
88
112
137
29
71
17
53
26
81
156
62
3
2
117
96
108
131
89
77
116
11
157
78
93
87
7
149
37
148
150
98
118
67
14
30
127
102
55
107
18
111
5
143
160
109
120
122
103
52
101
51
66
8
144
69
134
154
119
129
54
158
163
9
76
94
133
20
152
58
86
43
91
28
83
151
164
97
25
73
80
46
104
159
40
140
123
113
115
65
126
64
47
49
33
135
39
139
22
146
128
15
92
61
19
155
79
6
16
100
82
50
21
56
63
12
138
31
125
32
27
75
105
161
4
90
41
24
35
147
145
57
166
95
74
42
23
114
36
162
84
70
10
153
48
142
124
34
38
59
165
85
132

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.19
10 -0.14
11 0.41
12 -0.15
13 -0.15
14 -0.14
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.17
20 0.14
21 0.14
22 -0.15
23 -0.15
24 0.08
25 0.08
26 0.19
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.09
31 0.54
4 -0.81
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.8
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.37
58 0.37
6 0.41
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
5 4 6 7 8 9 rings
6 10 12 13 15 16 17 rings
6 14 18 19 22 23 24 rings
6 25 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
03637C8200000001

> <PUBCHEM_MMFF94_ENERGY>
92.961

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17399793801269961933
11112241 14 17130689747014090625
11513181 2 17988935456819103015
11578080 2 17416384649716063290
11595378 159 17676753319652189520
12035758 1 18115046164150109089
12107698 1 18189332373399486754
12422481 6 18261399884358333337
12788726 201 17417819400330907680
13140716 1 18338803308083388450
13402501 40 18412826901762239064
14117953 113 18408610253559372780
14394314 77 18342182155003627769
144659 39 17823961369001273228
14787075 74 18131349696190604397
14790565 3 17694515745653713609
14840074 17 18187656828878342508
15406563 5 16734922602396422904
15840311 113 17767988445838074497
17492 54 18262254260859357871
20511986 3 18408876352098917267
20642791 178 18116729584892142101
20715895 44 18264772052250518277
20764821 26 17986087799349761704
21315764 268 18262514776127002166
21623110 236 18341621382270778873
21857420 4 13498211845028172716
23559900 14 18270971146168617262
350125 39 18410578358304163790
3680242 22 18338525114376945651
392239 28 18200037213985083179
4340502 62 18343025488362920892
469060 322 18041565857256815582
5265222 85 17834966638946153136
59755656 215 18200889422155727846
6004065 56 18341325691359000213
6287921 2 17555192258809508671

> <PUBCHEM_SHAPE_MULTIPOLES>
608.99
11.86
3.73
1.55
3.79
0.77
0.61
-3.47
-2.73
1.12
0.61
-0.27
-0.78
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1327.076

> <PUBCHEM_SHAPE_VOLUME>
334.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$