12782117
  -OEChem-04252404583D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.4719    0.1569    1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -2.6358   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619    0.3634   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -1.6648    0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    0.7634   -0.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -0.2705   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.3180   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -0.5010    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.6982   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    0.0072    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -1.6618   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    0.1024    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952   -0.5505    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    1.8612   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -0.0663   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    0.3547    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520    0.6157    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    1.8204   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    0.0221   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.4430    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    0.2768    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098    0.1834   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    0.5396   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -1.2164   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -2.5361    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.4853    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    2.8080   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   -0.2649   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    0.4871    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211    0.5866    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    2.7289   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -0.1170   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163    0.6417    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    0.9641   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1964    0.2849   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9131   -0.8235   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12782117

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.42
11 0.63
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 0.28
25 0.37
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 0.15
4 -0.55
5 -0.63
6 0.12
7 0.39
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
00C30A2500000002

> <PUBCHEM_MMFF94_ENERGY>
70.3616

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603863451537396092
10090160 65 18413110537265950026
10411042 1 17977100155614713322
10595046 47 18342737386968557925
10688039 33 17749106669412735748
10912923 1 17917715656571470867
10968037 39 17132113550901521533
11646440 116 16950290585549695413
12107183 9 17479466642109176274
12236239 1 17918275328921389646
12788726 201 17060063597388991179
12916748 109 15410898448633817434
13167372 99 18341052908662828264
13533116 47 18131350761384925710
13631057 29 18129093606185126063
13685833 64 10952053363956238861
14123256 10 17561081419197171757
14429380 56 18337379526440511365
14528608 73 17988925586857180944
15142383 8 8430328926025178947
15348495 7 16951135091445863368
16079462 125 17603859001555281565
16988056 13 14314046191440986609
18335252 98 18408889573195645219
18681886 176 16200143322542413049
200 152 18342174440819577957
20157964 124 18408323280739192142
204376 136 18410579508896521462
20511986 3 18059563664328939785
21033648 29 17822277020409258132
21049683 118 18192970820684541938
21054139 6 18130780196354307847
21065198 48 17988647329021939211
21150785 3 16415195706549855485
21344244 78 18198324184208094554
21792961 116 13038916555794156692
22224240 67 18335415794668141642
23081809 10 17560805394618355995
23402539 116 17240482541768279559
23557571 272 16515683291021438287
23559900 14 16660935361235960466
26918003 58 17967538973326697569
29717793 49 17846503603954497460
300161 21 18410571799234786543
335352 9 18411705383866854694
3472631 163 17631733893637086484
34797466 226 14692569957224466584
4073 2 17822297923851317299
42630746 31 18412547591982048910
4325135 7 17917992771813516957
4340502 62 18335145297227276747
474 4 18413112779518180442
5104073 3 18262794216006334658
5385378 56 15213570140859397825
542803 24 17846221050650981169
59755656 215 15430312495312232819

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
16.86
1.52
1.14
9.85
0.52
0.22
-5.12
-1.99
-2.58
-0.09
1.63
-0.13
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.326

> <PUBCHEM_SHAPE_VOLUME>
228.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$