11226
  -OEChem-04272401173D

 56 58  0     1  0  0  0  0  0999 V2000
    3.4840    1.5244    0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    2.1709   -1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214   -0.3410   -2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    0.7826   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.0516   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    0.1025    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.1177   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    1.0911    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    0.8635   -1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -1.0579   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    1.6853   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    1.3757   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    1.3369   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -1.1981   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -1.9162    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -0.0935   -1.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8377   -2.2042   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -2.9222    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -0.3549   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -3.0661   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    2.7390    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -0.8217    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8004   -0.1223   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    2.7523    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -1.0629    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174   -0.3634    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -0.8337    2.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    0.3528    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.8852    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -1.1427   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    0.0007   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    1.0084    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.1204    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    1.8892   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    0.5580   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    1.6416    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    2.7278   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.0379   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    1.5289   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -0.5344   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -1.8450    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.8244   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.3153   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -3.5921    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -3.8486   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    3.5945    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    2.7953   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -1.2727   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -1.0190    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572    0.2591   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    2.6777    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    3.6691    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    1.8915    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -1.4319    3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861   -0.1815    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6971   -1.0212    2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 48  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11226

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 -0.14
11 0.27
12 0.66
14 -0.15
15 -0.15
16 0.42
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 -0.15
21 0.28
22 -0.15
23 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.68
4 -0.81
40 0.15
41 0.15
43 0.15
44 0.15
45 0.15
48 0.4
49 0.15
5 0.2
50 0.15
54 0.15
55 0.15
56 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
6 10 14 15 17 18 20 rings
6 19 22 23 25 26 27 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002BDA00000001

> <PUBCHEM_MMFF94_ENERGY>
70.3954

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18339640014946785449
12616971 3 17917990560163757615
12633257 1 17632296765969626679
12644460 14 17846212285081783000
12717326 120 17023473052970643026
12730499 353 18409451423172987600
12788726 201 16558485135728723027
13402501 40 17894923901572804131
13533116 47 18412832382151025810
13540713 4 18262784173714075924
13955234 65 18343295994694310160
14251764 30 18041293140362487131
14347424 109 18201723925315734617
146900 427 17845930844306763472
14910302 57 17748826315522163203
14950920 106 18271540736199637403
15131766 46 17844519123217617153
15238133 3 15626232290438179787
15880784 105 18343866641229346355
16994733 274 15697150915574835848
17844677 252 18343021051867256905
17909252 39 18114466656391204658
17913733 40 18199738310421527600
19377110 9 17775560957488314264
193927 3 18337961077702027983
21033650 10 15430599429229351917
21421861 104 17846780698270391676
21585481 104 7925367152378038667
21927370 108 17986392175735965058
22182313 1 18040708177767509573
22393880 68 16805318860482367663
23559900 14 18040997314971274749
239999 70 17894352206722303432
3178227 256 18411976997514439664
4340502 62 18339357573786543080
437795 51 18411990182831617646
439807 62 17386013814911303091
46194498 28 16805900566173102855
465052 167 18338525148694927614
5104073 3 18341050718519644993
613672 6 17749936847930662973
6823239 73 17749106677516606456
7495541 125 18335423422408831110
8863177 126 18260837003014015315

> <PUBCHEM_SHAPE_MULTIPOLES>
533.06
15.22
2.95
2.01
15.16
0.01
0
5.27
4.44
-7.2
0.91
1.32
-0.15
2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1126.302

> <PUBCHEM_SHAPE_VOLUME>
296.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$