2001062
  -OEChem-05062401263D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.1053    0.2167   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    0.3160   -0.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    1.6318   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -3.2080    0.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    0.7664    1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -1.6778   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -0.3130   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.8427    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -2.0996    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    0.3842   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -2.4057   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -0.3308   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -1.7116   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -0.7450    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578    0.4854    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    1.5378   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.8490    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859    0.5637    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794    1.9283    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    2.1193    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    2.5356   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    1.4461   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -3.4666    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -2.2477   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152   -1.6402    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    2.3404   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283    0.8054   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -0.2238    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465    2.4092    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874    1.3368    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047    2.6092    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    2.8600    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    3.5488   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2001062

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.16
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.11
15 0.09
16 0.06
17 0.66
18 -0.15
19 -0.15
2 -0.23
21 -0.01
22 0.15
23 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.28
33 0.15
4 -0.57
5 -0.57
6 0.09
7 0.08
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 6 7 8 9 rings
5 3 15 18 19 21 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
001E88A600000002

> <PUBCHEM_MMFF94_ENERGY>
53.4757

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187089480867775913
10411042 1 17111286317954617531
10493431 412 18407761443266612247
10692045 39 18263632979853527202
12107183 9 18261943065136577970
12293681 160 17917997156827245483
12390115 104 18341066171516050209
12403259 118 17822020838821474893
12403259 415 18339375079988936203
12596602 18 17095525114647834617
12633257 1 15936417766170323208
12769317 202 18201430368184803800
12788726 201 17172675771231736435
12969540 114 17346313808342757084
13402501 40 18343017809098825200
13540713 4 18268451129758518398
13955234 65 18046633300455335483
14123256 34 8718827613068439032
14178342 30 18115030830389595474
14466204 15 18408601487420299264
14739800 52 18340192034355813968
14848178 96 18341613663966952721
15061688 2 18413109454744326214
15188451 53 15430617155224053529
15196674 1 18336551500127622415
15209294 21 18408039619439401207
17980427 23 18115025345942452628
193927 3 10665230323832830065
19784866 34 18411136892651169139
20645477 56 18409732876278976045
21033648 29 18335150769252625009
212916 134 18410282623212948482
21307412 95 9655574085668734665
21421861 104 17749658590174386394
21452121 103 18337106766041991082
21475661 188 17987505069864637704
21618674 25 18412545401079229302
21859007 373 17315620812488858756
22950370 63 9439395848365572963
23559900 14 18199469866276002358
270888 7 18412261726952811961
2838139 119 18202274823480373932
2916195 48 18413107268811648825
293599 30 18411422808180945796
335352 9 18336831879877734174
34797466 226 17775290422294290949
34934 24 18413669114747361750
350125 39 18191026690699948478
465052 167 7925622328219929632
495365 180 17917425394081454166
5104073 3 18188780431546946019
53917941 68 18410564107354769103
59682541 35 18335711581008535809
59682541 52 16845024416164075812
5969126 39 17983852560993909967
59755656 215 18340213990761270438
633830 44 18197496225797576527
636775 72 18198900495636877632
77188 2 17547292199192895070
7808743 9 18409444829844183672
7970288 3 9223225239300389609
9981440 41 18335143119610416411

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
13.53
2.92
0.82
3.92
0.87
-0.06
-14.17
-1.84
-0.6
-0.33
0.66
-0.1
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.287

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$