4338036
  -OEChem-04262410113D

 59 61  0     0  0  0  0  0  0999 V2000
    1.4933    0.2718   -2.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    2.9750    0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -1.5936   -1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -0.1139   -0.3050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    0.5308   -0.5100 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -0.8900   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.0298   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -1.9940    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    0.8935    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   -2.7672    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    0.1773    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463   -2.3720    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732   -0.9835    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    0.4078   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.1937   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    2.5116   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.8290   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    3.4009   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -1.3756   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.7403    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208   -1.2547    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -2.3930    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -2.5021   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -3.0168   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    4.7337    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255   -0.5710    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3408   -2.9626    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    5.1701    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    4.0633    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -1.4037   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -0.5536   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289    0.7173   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -2.7108    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -1.6145    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    1.5339   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    1.5795    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713   -3.8267    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -2.7242   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    0.9299    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961   -0.1344    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -2.4764    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601   -3.1071    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624   -0.8779    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813   -0.9296    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    0.0963    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    1.0931   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    2.9456   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.1218    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -2.9959   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957   -3.9036   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    5.3310    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    0.3146    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023   -1.2439    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856   -0.2337    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1335   -2.2360    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772   -3.2533    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5634   -3.8591    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    6.1665    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454    3.8926    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 45  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4338036

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
14 0.62
15 0.12
16 -0.11
17 0.54
18 0.09
19 0.09
2 -0.28
20 -0.15
21 -0.14
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 0.14
27 0.14
28 -0.15
29 -0.01
3 -0.57
4 -0.73
45 0.37
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.54
50 0.15
51 0.15
58 0.15
59 0.15
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 2 18 25 28 29 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0042317400000001

> <PUBCHEM_MMFF94_ENERGY>
76.1291

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18194671579919541025
10319688 77 18334859446043200049
10319926 262 18198341754829643814
11377469 6 17967534549864181142
11399510 152 18197755775367421802
11456790 92 18261122902830051051
12107183 9 18270137798481232249
12516196 113 18337672022108254043
12788726 201 18336282166427410598
13004483 165 18411978074390304246
13008946 113 18118406378564156237
13540713 5 18042420053875947340
13692114 37 17907864998902354541
13782708 43 16733837531071279819
14178342 30 18264488391325260980
14394314 77 18410579517523132873
14844126 61 18337107861290177097
15042514 8 18337957770724909525
15347590 135 18263347231684589472
15775530 1 17700146399742182726
15950262 2 14618564939700821265
16992752 21 18337967744271785734
17492 89 18336259030256881658
17980427 23 17059213820802812789
17980427 26 17477196601870357901
19301679 30 18410581647527036479
19319366 153 17757566522108403596
21033648 29 16701755886274997731
21344244 78 18269272533468044057
23366157 5 17762062438418829229
23845131 108 17690278214295868837
3117164 225 17906168448086477834
345986 75 18260256452020591842
3886686 26 17762338016210581674
4058900 60 17184200976863463885
4409770 3 18263076622891169565
463206 1 18189335843369564962
5104073 3 18192977246425114746
6004065 56 18193551396920455571
653340 110 18268997496425523298
79837 15 17908146477514662569
9777508 108 18052826840378807324
9896288 288 18267302032827748994

> <PUBCHEM_SHAPE_MULTIPOLES>
569.24
14.28
5.96
1.49
8.71
9.56
-0.06
-16.19
7.81
-6.29
1.09
0.37
-0.35
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1201.528

> <PUBCHEM_SHAPE_VOLUME>
317.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$