49838621
  -OEChem-04252422293D

 74 79  0     0  0  0  0  0  0999 V2000
   -6.9796   -0.0381    1.4979 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809   -2.9033    1.7434 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674   -2.2199    0.0544 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254   -0.8299    1.6283 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6940    2.6899   -1.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.9281    0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624    1.7498   -0.8131 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    4.3460    0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9337    1.5289    0.7270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350    0.9471   -0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -1.2266    0.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -2.0876   -0.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9779    2.8782    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8851    1.9026    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3620    2.6377    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8052    2.3622   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    2.5708   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886    2.0350    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857    4.0614   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    3.5258    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.3284   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3045    5.7674    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -0.4871   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058    6.0840    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7861    0.9057    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799   -1.5262    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564   -0.1915   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288   -2.2697    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -0.9351   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -1.9740   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396   -1.8613    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831    0.1782   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930   -0.4314    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -2.7494    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -0.0522   -1.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195   -1.4118   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -0.8673   -1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -2.2634   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -2.5896   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -1.7683   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -3.5799    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -3.9061    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -4.4013    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8076    3.8315    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6961    0.8409    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2993    2.1918    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0983    3.4199    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4818    2.0689   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    2.2978   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.4021   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376    1.4741    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    1.7340    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988    4.3666   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    4.6309   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190    3.6560    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    3.7987    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    0.1766   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854   -0.0251   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    6.0994    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364    6.3514   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1712    1.3593    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707    7.1696    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357    5.6516    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    5.7418    2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    0.6053   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -3.0764    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -0.6936   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    0.3908   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.1072   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -1.0632   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -0.7404   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -3.9852    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -4.6020    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -5.4265    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 33  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6 34  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 61  1  0  0  0  0
 10 25  2  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 36  2  0  0  0  0
 12 34  1  0  0  0  0
 12 39  1  0  0  0  0
 12 69  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  2  0  0  0  0
 27 65  1  0  0  0  0
 28 30  2  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 67  1  0  0  0  0
 30 34  1  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
 35 37  2  0  0  0  0
 35 68  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 70  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  2  0  0  0  0
 40 71  1  0  0  0  0
 41 43  2  0  0  0  0
 41 72  1  0  0  0  0
 42 43  1  0  0  0  0
 42 73  1  0  0  0  0
 43 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49838621

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.08
10 -0.57
11 -0.57
12 -0.55
13 -0.1
14 -0.2
15 -0.2
16 0.63
17 0.27
18 0.27
19 0.27
2 -0.34
20 0.27
21 0.41
22 0.27
23 -0.14
25 0.44
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 0.09
31 1.16
32 0.23
33 0.3
34 0.54
35 -0.15
36 0.31
37 -0.15
39 0.12
4 -0.34
40 -0.15
41 -0.15
42 -0.15
43 -0.15
44 0.1
45 0.1
46 0.1
47 0.1
48 0.1
5 -0.57
6 -0.57
61 0.37
65 0.15
66 0.15
67 0.15
68 0.15
69 0.37
7 -0.81
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
8 -0.81
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 acceptor
1 12 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
1 9 donor
5 1 10 25 32 33 rings
6 11 32 33 35 36 37 rings
6 23 26 27 28 29 30 rings
6 38 39 40 41 42 43 rings
6 7 8 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02F87A1D00000009

> <PUBCHEM_MMFF94_ENERGY>
110.5839

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.99

> <PUBCHEM_SHAPE_FINGERPRINT>
11408170 108 8862940585879998461
11421887 103 18409159992283640301
11578821 258 18339644435291338757
12539765 74 18273218581726857855
12559415 141 10807634733244096117
13782708 43 8718564813163516942
14394314 77 18334859471401054140
14617042 71 18411142403563799381
15131766 46 18410289204047507231
15145347 29 8430322393158414828
15152005 1 9006242139288227312
15198563 99 14620519978728460563
15455200 26 18056185007064016072
15538507 64 18268424823806783464
15773879 343 18411142445960565445
19302320 297 17967257468137906543
19304671 126 18343029878230844374
2026 5 8935001456666736585
20501277 180 18343304773418409697
20580484 21 18337955576598469206
20982279 24 12103559828186276965
21362267 2 18335411341352364149
21585482 111 18337393855079281332
21895431 317 8358253736128913617
22002106 203 9871477470132096300
22899556 10 18113622279318676091
3525247 18 17837767095437119800
3711267 37 18130512934025467625
3918712 181 18270116946146783624
4366758 26 18269562654636570857
59584819 99 18409174277819691353
6204607 403 18271534092508294209

> <PUBCHEM_SHAPE_MULTIPOLES>
825.32
42.75
7.4
1.49
83.08
7.53
0.12
63.59
-7.05
-15.22
-2.73
-0.71
0.7
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1786.318

> <PUBCHEM_SHAPE_VOLUME>
457.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$