70349380
  -OEChem-05072422343D

 38 38  0     0  0  0  0  0  0999 V2000
   -3.6886    0.6027   -0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    2.1593    0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.4444   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    0.7504    1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451   -1.1069    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -2.5482   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -0.7516   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -2.9122    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    1.0620   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -0.2369   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020   -0.3006   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.0537    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    2.4644   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673   -1.1810   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -1.9341    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    0.6925   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048   -1.9978    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    2.7993    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    1.2884    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    1.7594    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   -0.4141   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680   -0.9480    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -3.2333    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -2.6897   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253   -1.4136   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -0.8526   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9651   -2.8141    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275   -3.9480    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8712   -2.2651    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    0.3299   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -1.0380    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    3.1840   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677   -1.2306   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -2.5725    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.9117   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338   -2.6838    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    3.8183    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    1.1729    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  3  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70349380

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.03
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 -0.18
17 -0.15
18 -0.14
19 -0.07
2 -0.23
20 0.71
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
7 0.28
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
6 10 11 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0431724400000001

> <PUBCHEM_MMFF94_ENERGY>
51.9543

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17897428511540457298
11370993 144 13182732637693985916
11796584 16 18194680372091908212
11809386 21 18335977554530526145
12403259 118 10303514114056374500
12633257 1 15195272153705638216
12760667 363 18408890642003977859
13540713 4 18268126782571350209
13690498 29 18040710377756038719
13911852 28 18268986652514283543
13955234 65 17911515716587727465
14123256 34 18342463659638511607
14216079 64 18339641239772055183
14251732 14 18201167581306701716
14251751 18 18411133628001244527
14251764 30 18337672018372313075
14347424 109 17917433189742268641
14420673 8 18410578414355211219
15019793 15 17834114530467566075
15061688 2 9007068967557427501
15238133 3 11887670714986194074
17134984 74 17531245101736362962
193927 3 18131349687590120492
20621476 21 17917438571093710462
21054139 6 18187366477053543730
21095086 4 18263091058071010331
21196832 93 18115317807367086042
21401589 2 9439126507151619709
21585481 104 16298657292702077527
21585482 57 9799404500459641963
22765269 38 9511195027565294267
22950370 63 18410578422480720753
23522609 53 18121535476908288477
23559900 14 18199452308539412912
270888 7 9079123250032859599
2838139 119 8142084230446941855
329604 57 18407761430408350326
351380 3 18413107255752654350
4107672 100 17604142637501974749
439807 62 18259703406894958775
465052 167 18271813474943738479
5104073 3 18060418010359596513
59682541 52 14635136903102289754
636775 8 18342469110622118678
7062679 13 18409727374299392827
7808743 9 9223225243678941109
7970288 3 18411979148180302651
8217 86 18410013251601621120
8863177 126 18341047540285861491

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
17.01
3.33
1.13
6.93
0.05
0.02
-20.87
1.1
3.98
-0.65
-0.72
-0.03
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.128

> <PUBCHEM_SHAPE_VOLUME>
223.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$