70616896
  -OEChem-05092409203D

 40 41  0     1  0  0  0  0  0999 V2000
    0.9135   -3.4702    0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -2.5913    1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    4.0409    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    2.2940    1.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    0.8420   -0.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7740   -0.3552    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    1.3021   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -1.4925   -0.3211 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3878    0.1665   -2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -0.9900   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    0.4632   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    2.0060    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    0.0150   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -2.5519    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.7473    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -1.3323   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    0.9454   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -1.7492    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.5287    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -0.8187    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -0.7294    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -0.0153    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    2.0857   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.7341   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -1.9555   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    0.5472   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -0.1953   -2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -1.8075   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -0.6532   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -0.3295   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    1.3154   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.7239   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    1.6808    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -2.0801   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068    1.9958   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -4.1734    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    4.5621    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778   -2.7992    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    1.2522    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050   -1.1435    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 36  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70616896

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
24
68
67
50
61
37
82
84
62
11
16
39
47
38
69
28
79
14
56
81
76
18
49
53
66
70
46
65
13
63
8
15
23
78
55
27
74
19
71
64
45
4
60
5
59
51
35
34
83
43
31
85
3
72
58
32
36
22
40
7
77
2
17
12
41
30
33
20
73
6
21
48
29
75
54
52
42
26
44
10
9
25
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
11 0.14
12 0.06
13 -0.14
14 0.66
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.65
34 0.15
35 0.15
36 0.5
37 0.5
38 0.15
39 0.15
4 -0.57
40 0.15
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 2 14 anion
3 3 4 15 anion
6 13 16 17 18 19 20 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0435874000000001

> <PUBCHEM_MMFF94_ENERGY>
55.1868

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.71

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18189911970735466955
11578080 2 18115292380960364108
12035758 1 18051700137898662688
12506688 2 18263362495170436595
12553582 1 18269557139576140079
12716301 132 17470175116462544576
12788726 201 17766003796134621532
13140716 1 18049162473308843915
133893 2 17770463655831056012
13533116 47 18408608085265461019
14022347 108 17912950299850963901
14178342 30 18046905159078819419
14223421 5 18268151053493777959
14251745 187 17971772200431024007
14787075 74 18339084903730068846
14817 1 17409929124754340388
15375462 189 18262814985782615495
15490181 8 17548973811536814956
16945 1 18114466651874333893
19049666 15 18336537245015525277
19078846 21 18200323100088508801
20369508 70 18413102858212272695
21452121 199 17749659702011668190
21524375 3 17482537994729380913
21731228 192 17694770122927106577
2255824 54 18263372541151475421
229495 10 17462885018957441101
23419403 2 17829288503232986964
23526113 38 18052566488335997772
23558518 356 17693091181624557127
23559900 14 18114464560905917989
35225 105 16115936339575969619
6992083 37 16964082597198766686
7364860 26 18201161065213676237
74978 22 18130511915875215767
81228 2 17483115938397827912
8509985 295 18124607392606156801

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
5.67
3.76
1.46
6.19
0.76
0.18
-2.06
-0.26
-2.99
-2.17
-1.14
0.3
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.793

> <PUBCHEM_SHAPE_VOLUME>
215.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$