70543169
  -OEChem-05082416203D

 45 46  0     1  0  0  0  0  0999 V2000
    0.5712   -0.9664    1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.3102    0.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    1.9560    1.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -0.2506   -3.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -0.6756    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.0532   -0.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8486   -0.4882    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    0.2539   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -0.9787   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -2.1714    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    0.1344    2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    1.4215   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -0.8340   -2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -2.1073   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.6938    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    2.1286   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -2.9514   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -1.5377    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    3.4709   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011   -2.6664    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    3.2631    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    4.0566    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4511    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -0.1869   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    0.8108   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    1.0057   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -2.4653    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -2.7497    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848   -2.4782    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -0.0514    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.2076    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.1107    3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -1.4079   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -1.5454   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -2.3434   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    0.1641    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.6639   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771   -0.9862   -4.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    0.3880   -3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -3.8308   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -1.3187    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110    4.0595   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -3.3241    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    3.6718    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288    5.1011    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  2  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70543169

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
12 0.17
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.66
20 -0.15
21 0.16
22 -0.15
3 -0.62
35 0.15
36 0.15
37 0.15
38 0.36
39 0.36
4 -0.99
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 0.3
6 0.35
7 0.57
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 5 10 11 hydrophobe
6 3 12 16 19 21 22 rings
6 9 14 15 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0434674100000001

> <PUBCHEM_MMFF94_ENERGY>
53.8736

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17264452783885090265
10369192 42 16844445128392625544
11578080 2 17702124507640275408
12160290 23 18267029358138579917
12553582 1 18337110193283760763
12643181 29 17547846362176420482
12788726 201 18262534618643482727
12930653 34 18196345088800247698
133893 2 17688299510251304871
13583140 156 17628032843087795250
13681431 1 17979930619716700173
14004458 79 18410571773354174221
14022347 108 18267607838451481807
14178342 30 17972293158979998346
14181834 199 17765422532857206111
14617773 55 17895484639189942148
14787075 74 17826494841876539000
14955137 171 17836411277213191675
15420108 30 17196842001522349081
15664445 248 18197230345393410902
16752209 62 18264491689469825527
16945 1 18339088072936053841
1813 80 18269283528658388959
20600515 1 18201154468260149211
21330990 113 17770816461961897195
21524375 3 17617358598719729161
21731228 192 17689142414351869513
22112679 90 18335427884705551003
2255824 54 17760083317140730891
22907989 373 18265632991061073733
23419403 2 17760324019782177269
23557571 272 18341888593618842582
23559900 14 17131008579684802314
23598288 3 18189055291614864690
3091708 16 10143490109433947369
376196 1 16693806271082487504
4409770 3 18193254339843884879
458136 41 17188440178266954921
474 4 17183614937275810337
497634 4 16480841984447470860
5845 1 12470937388177891981
59554788 281 17551218576420721440
621550 5 17200835217569735054
6442390 28 17767703667392975625
6992083 37 17535740802997522546
7164475 11 18260263010620145286
7364860 26 17552367982889043253
81228 2 18411984620215999057
90316 7 18412257346376093331
9841814 1 18120937475789516027
9981440 41 17125591161641197610

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
5.76
4.39
2.22
1.68
4.7
-1.29
-5.42
0.79
-4.28
-0.01
2.74
-0.22
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.857

> <PUBCHEM_SHAPE_VOLUME>
242.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$