44202729
  -OEChem-04252406353D

 77 80  0     1  0  0  0  0  0999 V2000
   -4.3074   -2.4948   -1.0022 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367   -3.1502    0.4396 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8330   -1.7038   -0.9139 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374   -1.3329    1.2230 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.6991   -0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    3.8805   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    6.2903    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922   -1.4443   -1.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -3.5156   -1.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -0.9452    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    3.6213    0.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -1.7970    0.4791 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.7539    1.2416   -0.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    0.8075   -0.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    1.8954    1.5370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3156    0.5422    1.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8397    3.0230    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -0.5498    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    4.7081   -0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4666    1.7820    2.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    3.2756   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    0.8367   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    2.0905   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177    6.0170   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690    4.3589   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -2.7303    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    2.2265   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -0.2846   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908   -3.3218   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.1088   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -0.1439   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111   -2.6470   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388   -4.6477   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1794   -3.2981   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9069   -5.2990    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1272   -4.6240    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    0.2407   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727    0.1570   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263   -1.2162    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4530    0.8890   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602   -1.8572    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6869    0.2479   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7405   -1.1253    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0597   -1.8110    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7205    2.1808    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    0.2096    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    3.8353    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    2.6503    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1537   -0.2279    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -0.7247    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    4.8256    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    1.4258    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3205    1.1001    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253    2.7548    3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    6.8410   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    6.0224   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    4.3347   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553    5.1025   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536    3.3812   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -2.2323    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596   -3.0467    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -3.6075    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    3.1996   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.2681    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.0546    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    7.1412    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0743   -1.6130   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990   -5.1911   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    2.1831   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1295   -2.7723   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8664   -6.3311    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0366   -5.1308    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    1.8083   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596   -1.8515    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    1.9595   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815   -2.9274    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6012    0.8263   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 44  1  0  0  0  0
  3 44  1  0  0  0  0
  4 44  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7 24  1  0  0  0  0
  7 66  1  0  0  0  0
 10 37  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 30  1  0  0  0  0
 13 37  1  0  0  0  0
 13 69  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 73  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 30  2  0  0  0  0
 27 63  1  0  0  0  0
 28 31  2  0  0  0  0
 28 64  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 65  1  0  0  0  0
 32 34  1  0  0  0  0
 32 67  1  0  0  0  0
 33 35  2  0  0  0  0
 33 68  1  0  0  0  0
 34 36  2  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 74  1  0  0  0  0
 40 42  2  0  0  0  0
 40 75  1  0  0  0  0
 41 43  2  0  0  0  0
 41 76  1  0  0  0  0
 42 43  1  0  0  0  0
 42 77  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44202729

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 1.45
10 -0.57
11 -0.66
12 -0.85
13 -0.55
14 -0.55
16 0.28
17 0.3
18 0.36
19 0.3
2 -0.34
21 0.54
22 0.08
23 0.09
24 0.28
26 0.36
27 -0.15
28 -0.15
29 -0.01
3 -0.34
30 0.12
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.69
38 0.12
39 -0.15
4 -0.34
40 -0.15
41 -0.15
42 -0.15
43 -0.14
44 1.16
5 -0.36
6 -0.57
63 0.15
64 0.15
65 0.15
66 0.4
67 0.15
68 0.15
69 0.37
7 -0.68
70 0.15
71 0.15
72 0.15
73 0.37
74 0.15
75 0.15
76 0.15
77 0.15
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 13 donor
1 14 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
6 22 23 27 28 30 31 rings
6 29 32 33 34 35 36 rings
6 38 39 40 41 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02A27AE900000001

> <PUBCHEM_MMFF94_ENERGY>
127.2917

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.968

> <PUBCHEM_SHAPE_FINGERPRINT>
10100884 174 18335137648402804050
10411042 1 18338236093591094869
11297750 10 18271798090097311889
11411753 29 18272644671971152752
12013929 94 18411702106954727910
12106331 60 18338786892565467298
12539745 222 18060144240743846002
12539747 164 18335988631720817483
12559416 138 18040437693823912666
12758862 56 18191577761080486035
13248334 5 17617377724779498997
14068700 675 18334858372311536157
14344974 204 18412550907813411246
15347591 1 18410292515583739476
15773216 30 17756992581228455997
16989713 51 18410294701103947172
17686467 74 18271521017762402512
19841028 212 18261950881365295490
21927370 108 18339084899535464499
23523766 6 18119810459544507165
23523788 1 17774739635082143542
25242607 90 18269267044326493899
335507 130 18114756936873563824
3504750 166 18335423439541597820
4353968 344 18410855452182565466
44280117 145 18409730643397441116
4760202 70 18115879658684112132
5080951 261 18060132111861748997
54039377 194 18336264651683549535
57527295 17 17168405126988914041
6691757 9 18268994181117907697

> <PUBCHEM_SHAPE_MULTIPOLES>
832.39
30.48
8.36
1.39
96.97
7.3
0.54
-46.7
1.8
-21.48
-0.75
-2.19
0.72
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1763.509

> <PUBCHEM_SHAPE_VOLUME>
468.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$