2998
  -OEChem-05052418183D

 48 48  0     0  0  0  0  0  0999 V2000
   -0.2486    0.6217   -1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -2.3688   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -1.8138    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    2.0967   -0.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -0.0269   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    0.8413    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    0.1133    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    0.6453   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312   -0.8284    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    1.4782    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028   -0.7191    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    1.3328   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5004   -1.6284    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    2.1470   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    1.0928   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.1649   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    1.3714    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812   -1.1442   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151    0.3920    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077   -0.8658    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -2.5721   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -1.0770   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.2335   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.6072    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.8964    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924    1.1508    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -0.1129    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -0.4153   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.9232   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -1.8627    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -0.5874   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    1.1725    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    2.5391    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630    0.3163    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847   -0.9847    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3998   -1.5351    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655   -1.3659   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1839   -2.6762    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    2.6385    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    2.0392   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    3.1467   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -0.3238   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305    2.3468    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752    0.6223    2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338   -1.4432    2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -1.9121   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -2.4929   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -3.5988   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 45  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2998

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.06
12 0.57
14 0.44
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.28
3 -0.53
39 0.37
4 -0.73
42 0.15
43 0.15
44 0.15
45 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00000BB600000001

> <PUBCHEM_MMFF94_ENERGY>
34.58

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 9079115591995343189
11036077 4 18060705009402266111
11315181 36 16988833982456169053
125118 31 11599705291969180970
12633257 1 17202220684357932641
13288520 33 18040719169095657421
13668630 136 16877664595027579192
14142895 15 18187088391465373924
14344974 204 17988076811711638182
14729087 3 10519979362643282768
15183329 4 16732701645570539490
15348495 7 17489302031781887216
15352257 5 18410855426797623850
155225 5 8718287744533576150
15716309 27 18335140895223219952
17093844 174 17846492599990367768
1754908 1 18129930223418167082
17780758 139 18059858350683231489
1818759 1 18272090432775916174
18927931 339 18334014977914903901
195137 175 11671772802922779218
20281389 69 12463573971891959760
21150785 3 13551480259116795536
22288116 15 12035743027982977968
23198884 109 8286203846486575288
23522609 53 18121250720734975340
270888 7 11743301467036997163
351380 3 18186803607992019713
3711267 37 13110667412216903698
397830 11 18059277869274688312
44555599 121 11887659707628943730
445580 167 17240772800691615444
559249 180 18408042910307756205
5969126 39 16081084853808008932
6431902 208 18186237333655082506
9953998 17 18130787841342963728
999808 66 18412543189814474846

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
23.49
2.38
1.39
63.43
0.85
-0.03
15.02
-9.11
-3.3
0.66
-2.16
0.44
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.452

> <PUBCHEM_SHAPE_VOLUME>
244.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$