70733432
  -OEChem-05052405093D

 51 53  0     1  0  0  0  0  0999 V2000
    2.4146    0.0957   -2.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    0.8264   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -1.9979    0.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743   -1.1514    0.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    1.6868   -0.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6268    3.1301   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    3.2183    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835    2.2598    1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    0.8407    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    1.0623   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    0.1198   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.7791   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -0.2256   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -0.6812   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731   -0.0796   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    1.2082   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -0.7965   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -0.6914   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779   -0.2770    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -2.4406    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -1.3901    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -2.8105   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253   -1.2397    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -2.4456    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    1.7381   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    3.5137   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353    3.8006   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    2.9952    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    4.2441    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    2.6017    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    2.2727    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    0.1857    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.4491    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    2.7906    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.7967   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    1.7786    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -1.8006   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -1.4936   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    0.0868   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    0.7108    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -3.4583    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049   -1.4232    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -2.3791    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -2.8124   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -3.8319    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0902   -0.2572    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857   -1.5650    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0753   -1.9402    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -2.3769    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -3.2178    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -2.7894    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70733432

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.14
11 0.71
12 -0.15
13 -0.15
14 -0.24
15 -0.14
16 -0.15
17 -0.15
18 0.41
19 -0.15
2 -0.66
20 -0.3
21 -0.15
22 0.26
23 0.27
24 0.27
3 0.05
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.81
40 0.15
41 0.15
42 0.15
5 0.44
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
04374E7800000001

> <PUBCHEM_MMFF94_ENERGY>
59.1903

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 18042395833647964262
12035758 1 18269254916007795762
12553582 1 18201431467796294894
12596602 18 16988559147541200187
12633257 1 17346596417449303239
12824470 246 18190457169320047968
13103583 49 18201732734251233315
13140716 1 18057039327502799751
13402501 40 18259987084905315923
13533116 47 18340491192282483515
13583140 156 18341038662883477109
13955234 65 18194122047402189401
14251751 18 18113337509568265283
14787075 74 18340474622235241350
14950920 106 18056779813216334323
15375462 189 18271794693204649222
15475509 35 18335424625094814643
15475509 84 17988934357666327081
15927050 60 17764873880902563580
17492 89 18121777232364795882
20600515 1 18126570015992257156
20626108 58 17894623713343663984
21033648 29 15697716995904858395
21344244 78 17203332238794497249
21421861 104 17988930019200393497
21521239 73 13623521334441517200
21521721 280 18267590302690816920
22907989 373 11533064939147495440
23559900 14 18114739443155431837
2838139 119 10375865255976513314
314194 84 18341041990813536575
316301 35 18262800808222367131
329604 57 18261112959041802322
3421961 26 18338234967914102361
3737641 26 18057607560240017398
392239 28 17986646295680650978
439807 62 17603588517532204979
5104073 3 18341890762350851152
5486654 36 18409173177832225489
7495541 125 18410575119033412311
7808743 9 10303802186071177447
7970288 3 18260267473387104507
8863177 126 18263648527497994619
9841814 1 18130514118692726844

> <PUBCHEM_SHAPE_MULTIPOLES>
473.1
11.67
3.39
1.45
10.11
0.98
-0.04
-10.9
-3.51
-1.42
-1.25
-0.08
0.32
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
997.028

> <PUBCHEM_SHAPE_VOLUME>
267.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$