21950
  -OEChem-05082416173D

 57 59  0     0  0  0  0  0  0999 V2000
    4.9631    1.3731    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    2.2542   -1.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610    0.5355    0.4971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983    0.6126   -0.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.5196   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    0.7119   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    0.9802    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    0.0197   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    0.3197    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -0.8950   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -0.0796    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    1.4911   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.5696    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -1.3818   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -1.6928    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -0.0234    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -2.6665   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670   -2.9774    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -3.4642   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834    2.2390    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1085    1.9882    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365    0.2714   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259   -0.7387    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1943    0.9379   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9728   -1.0824    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5412    0.5941   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9304   -0.4161    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.3498   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    1.7822   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    2.0689    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    0.8241    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -1.0672   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    0.2147   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450   -0.7496    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    0.7801    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1667    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    0.0867    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.6501    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.4547   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -0.7759   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -1.3584    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -1.0990    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    0.1109    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -3.0448   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -3.5955    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -4.4633   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505    3.2822    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5255    2.0343   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    1.3540   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750    2.1710    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4369    0.9436    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809    2.6349    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9146   -1.2831    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9051    1.7270   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2766   -1.8688    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2871    1.1129   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9792   -0.6837    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 49  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 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21950

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 -0.14
11 0.27
12 0.66
14 -0.15
15 -0.15
16 0.37
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
22 0.1
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.81
4 -0.87
40 0.15
41 0.15
44 0.15
45 0.15
46 0.15
49 0.4
5 0.2
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
6 10 14 15 17 18 19 rings
6 22 23 24 25 26 27 rings
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000055BE00000001

> <PUBCHEM_MMFF94_ENERGY>
72.7921

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 14333135191463790773
11135609 127 18265892643304438060
11475781 23 17385725807357244523
12166972 35 18261398828202930941
13073987 5 18342742884221216249
13533116 47 18273213080031142491
1361 4 18341332279833830415
13782708 43 18272930489095988911
13835254 42 18339924814012529040
14118638 360 18201725033016785977
14251764 18 16845574223448791097
14461889 52 18188211017040185107
14512766 119 18043522829970045293
14675020 138 17603859010150679954
15183329 4 17458350698166889143
15352257 5 18343302587812559271
15510794 2 18333450950679058771
1577012 14 17703502264671721895
18335252 98 18336830887871644235
20157964 124 18408605868028049452
20554085 129 17988350586280666784
20771845 140 16702015341529226446
20771845 171 17748837311392659590
21344244 78 17988068990654260784
22061861 79 18335140861106087863
23081809 10 17917718972623781561
23522609 53 17773062859150590121
3004659 81 18341897350725161639
335507 130 18115874160862241435
34797466 226 17967816067932781253
3633792 109 18410857616291519537
4073 2 18261678189644190899
4149490 64 18408039628388701610
4340502 62 18411136970182100562
465052 167 18201159849564215702
4874694 18 18261385685513250003
513532 50 17676205749876610306
59682541 52 17895480228454201763
6441014 3 17257369639801533587

> <PUBCHEM_SHAPE_MULTIPOLES>
533.95
25.16
2.74
1.35
61.81
1.95
-0.07
-1.62
-0.61
-8.2
-0.16
-1.03
0.03
1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1118.247

> <PUBCHEM_SHAPE_VOLUME>
300.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$