71299548
  -OEChem-04182421213D

 50 51  0     1  0  0  0  0  0999 V2000
   -0.2499    0.3843   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    0.8875   -1.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.1183    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    0.7448    2.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    0.8476   -2.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -0.7915   -2.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -0.7670   -1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    0.1907    0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    3.9107    0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -3.4691    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -1.8056   -0.2959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    1.0810    0.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7139    0.0539    1.3093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5565   -0.8074    0.3589 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6135    1.8041   -0.5726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4133    1.2089   -0.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2707    0.8399   -1.2800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8980   -0.5422   -1.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2854    0.0716   -0.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6288   -0.6344    0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7049   -0.1953    1.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4928    2.9546   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -0.1481    2.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -3.0533    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -3.8840   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    1.8063    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -0.5858    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170   -1.3511    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    2.2419   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    2.2606   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    1.5806   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -1.3103   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211    0.7047   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816   -1.6590    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -0.8965    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    3.4285   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    2.6307    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -1.5452   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    0.6172    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    0.1215    3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.1164    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.0766    2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    1.7415   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -1.6687   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -0.2379   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107    1.1197    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    4.6398    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -3.5100   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -4.9269   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -3.8359   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 17  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 20  1  0  0  0  0
  8 46  1  0  0  0  0
  9 22  1  0  0  0  0
  9 47  1  0  0  0  0
 10 24  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 22  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71299548

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.57
11 -0.73
12 0.28
13 0.28
14 0.3
15 0.28
16 0.56
17 0.28
18 0.28
19 0.56
2 -0.56
20 0.28
21 0.28
22 0.28
24 0.57
25 0.06
3 -0.56
38 0.37
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.4
47 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 12 13 14 15 19 rings
6 3 16 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043FF1DC00000001

> <PUBCHEM_MMFF94_ENERGY>
64.6843

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.543

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18125187014836598715
10366900 7 18114186328312907039
11578080 2 17701796843989776089
11582403 64 15947310683775538133
12553582 1 18339366240719381418
12596599 1 17918276458682762455
12788726 201 17255670903262572960
13140716 1 18264204897070674226
13149001 5 18124622991879377132
13224815 77 17895191172786113645
13583140 156 18267327399231640649
14178342 30 18270102527123347793
14787075 74 16838214259672954259
14866123 147 10440133905533412597
15209289 33 18130799953224610718
15635459 17 17822296781748517411
16945 1 18409164415581924712
17138139 8 17195133347905702247
1813 80 17916325856804947300
20645477 70 18261390083195380649
21452121 199 17972310716737647914
2255824 54 18413389856131940280
23419403 2 16813261857320706280
23557571 272 16588320396812706347
23559900 14 18187370956271962101
23598291 2 17916884464082552649
238 59 18261939808812986295
3060560 45 18333733550340803230
495365 180 18336816602394095305
7097593 13 18057052315446615745

> <PUBCHEM_SHAPE_MULTIPOLES>
450.81
6.92
3.61
2.05
4.82
1.95
0.24
-0.08
-0.27
-3.89
0.22
1.43
-0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.769

> <PUBCHEM_SHAPE_VOLUME>
255.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$