56642873
  -OEChem-04232415573D

 48 51  0     0  0  0  0  0  0999 V2000
   -4.3068    3.5140    2.0786 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    1.8261   -1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -1.2650    2.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    1.5114   -1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -0.3862   -1.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -0.0585   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543   -0.2207   -0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -1.6212   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -2.0660   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.4362   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -1.0555   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.0358   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    1.1665   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -2.3710   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -3.3201    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093   -3.6118    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -4.0810    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -1.0486   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    2.0189    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1140    0.9899   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    2.6948    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870    1.6658    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765    2.5182    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.5523   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    0.7824   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    1.1468   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548   -0.2582    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   -0.4742    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    0.9307   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136    0.1202    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070   -0.2144   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    1.1659   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.9070   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -2.0179   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -3.7018    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -4.2197    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -5.0492    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -1.9347    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    2.1784    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032    0.3294   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9641    1.5284    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781    3.0446    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.0952    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    1.7760   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -0.7099    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6487   -0.0481    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -1.5948    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    2.0372   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 25  2  0  0  0  0
  3 28  1  0  0  0  0
  3 47  1  0  0  0  0
  4 29  1  0  0  0  0
  4 48  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7 25  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642873

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 0.4
11 -0.09
12 -0.3
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.48
19 -0.15
2 -0.57
20 -0.15
21 0.19
22 -0.15
23 -0.15
24 0.09
25 0.54
26 -0.15
27 -0.15
28 0.08
29 0.08
3 -0.53
30 -0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.06
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
47 0.45
48 0.45
5 0.05
6 -0.51
7 -0.37
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 donor
1 4 donor
1 5 cation
1 6 acceptor
1 7 donor
5 5 8 9 11 12 rings
6 13 19 20 21 22 23 rings
6 24 26 27 28 29 30 rings
6 8 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
03604D3900000001

> <PUBCHEM_MMFF94_ENERGY>
70.6108

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.844

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967817132704862605
10319926 262 18339069505977134290
10411042 1 17833835246488444943
10595046 47 17824260625912508678
10816530 145 18260827107604687277
11315181 36 17968936516940725566
12107183 9 18260544511551263196
12522641 68 18131065988474583103
12988421 55 18336262320006002285
13540713 5 17678754550873340759
15021287 119 16950284017900790693
15183329 4 18334851723812704300
15352257 5 13407071458202223616
1577012 14 18186515527983218902
16993089 31 14562807690963879242
17844677 252 18191309479983994588
18603816 31 13840556211545417353
21033648 29 17703210906890821274
21130935 74 18335413604741710386
21424621 283 18271529676352836137
21756936 100 18272930506249354519
220451 1 17822007623650210294
23081809 10 17822285825824996102
23522609 53 17823438105294689220
23569943 247 16806703137322259978
3663271 9 18187640349832281562
397830 11 12108077733795828686
4073 2 18410298021272474486
437795 51 16009029428833885136
445580 204 18059857234049873321
44802255 64 16845852403863963245
497634 4 17823126985820757054
5104073 3 18261666082389508504
5937810 71 18261966258039584900
59755656 520 18333728009812100023
6299153 45 18260543386153748298

> <PUBCHEM_SHAPE_MULTIPOLES>
577.56
23.22
3.98
1.44
41.59
2.71
-0.45
-13.69
-3.97
-9.23
-1.71
0.45
-0.56
-3.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1276.096

> <PUBCHEM_SHAPE_VOLUME>
311.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$