53029071
  -OEChem-04242400553D

 63 66  0     1  0  0  0  0  0999 V2000
   -1.3732    0.5372   -1.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -1.5783   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -3.0646    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.7113   -0.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    0.4868   -0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    1.2726    0.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    1.1294   -1.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4183    0.6544   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -0.8678   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    0.0859    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    2.6478   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    0.4489   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.8191    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8709   -1.3219    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    0.0800   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.4262   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    2.1662    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    0.3188   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    2.8360    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -0.5736   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0685   -1.4392    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9085   -1.6241   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    3.5040    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    4.1550    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    4.4917    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3037   -1.8589    2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1438   -2.0435   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -1.9034   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317   -0.0808    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3413   -2.1610    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763   -2.7405   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398   -0.9179    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620   -2.2476    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3234   -2.4957    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    0.6850   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801    1.1294    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    1.0059   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -1.3565   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -1.2358    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    0.6692    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.0015    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.5359    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1597    3.1438   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    2.9888   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824    2.9859   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -0.6311   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    1.0093   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    2.6502    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -1.2046    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674   -1.5345   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    3.7799    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    4.9146    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    5.5141    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4578   -1.9498    3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9520   -2.2782   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -2.3275   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    0.9538    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3031   -2.4874    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085   -3.7771   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0293   -0.4702    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221   -1.6908    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597   -2.1743    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0818   -3.2851    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  2  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 40  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 48  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 30  2  0  0  0  0
 26 54  1  0  0  0  0
 27 30  1  0  0  0  0
 27 55  1  0  0  0  0
 28 31  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53029071

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.36
12 0.57
13 0.12
14 -0.14
15 0.12
16 0.57
17 0.18
18 0.3
19 -0.15
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.28
4 -0.73
40 0.37
48 0.15
49 0.15
5 -0.48
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.63
60 0.15
7 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
6 13 17 19 23 24 25 rings
6 14 21 22 26 27 30 rings
6 20 28 29 31 32 33 rings
7 5 6 13 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
032928CF00000001

> <PUBCHEM_MMFF94_ENERGY>
120.1255

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18412824656075150544
10653451 467 18335425681636209371
10864689 126 18040711503322794147
10952577 141 10375286978276862914
11411753 29 18113329826151627941
11411753 3 18261655053046381221
11456790 92 18273501178221860019
11607047 141 13613699380043452876
117089 54 18408044000823222065
12013929 27 18114464445052856894
12166972 35 18187367614718854124
12342043 65 18334289894830514133
12841400 136 18409445900034981701
13673619 4 18260547831719264861
13782708 43 18259702298666256781
14400156 188 18335700567615837834
15347591 1 18410292528089073509
19301679 30 18128822950119835422
19611394 137 18410295817505845515
2026 5 18334012748774935323
20721686 146 11239997849841751570
20771845 171 18115029731632439508
21927370 108 18272655593540028224
21987483 16 18336254684176811762
2260408 40 16630259017169961973
23569917 315 18192150388244688482
23576562 1 12685678675267965835
25242607 90 18201429277574509242
3178227 256 18272654566742092575
3552219 110 17632579340890527688
4169191 19 8286206067702131359
4461854 278 17703790327580587278
45377200 153 15792024437078081187
484989 97 18335137574765185372
504579 68 13767924633334469879
54039377 194 18410294696677377206
57527293 21 18058168513629187077
58083652 198 17274809269408351617
6058803 2 17127592526090958069
6691757 9 15769763646930846661
9962374 69 18271236240309288703

> <PUBCHEM_SHAPE_MULTIPOLES>
667.15
28.57
4.56
1.32
29.06
4.4
-0.05
-39.22
-8.89
-4.61
-1.45
1.86
-0.07
2.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1431.964

> <PUBCHEM_SHAPE_VOLUME>
364.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$