60793679
  -OEChem-05132414593D

 32 33  0     0  0  0  0  0  0999 V2000
    0.4430   -2.5531   -0.0144 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    1.3865    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    1.4214   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    1.9926   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -2.0461    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -0.2403   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.3105   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -0.8409   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -2.5890    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -1.3232    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    1.1066   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -3.8917    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.8421   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    0.0863    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    2.7651    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -0.1476    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    2.8542    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233    1.1254    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    2.0465   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -1.1461    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    0.7770   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -4.4760    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -4.4770   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -3.7554    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    3.2531   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    3.2557    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913   -1.1125    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060    2.3526    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    2.3500   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271    3.8967    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812    1.3443    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687    3.1261   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60793679

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
37
5
7
17
35
21
29
30
18
22
28
4
32
42
13
16
15
14
40
31
43
25
6
8
10
12
11
27
34
9
24
3
19
2
41
39
23
38
36
20
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.15
11 0.81
12 0.18
13 0.71
14 0.05
15 0.28
16 -0.15
18 -0.15
19 -0.01
2 -0.43
20 0.15
21 0.37
27 0.15
3 -0.28
31 0.15
32 0.15
4 -0.57
5 -0.57
6 -0.49
7 -0.09
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 7 8 9 10 rings
5 3 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
039FA34F00000001

> <PUBCHEM_MMFF94_ENERGY>
29.455

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17967806159258522240
10411042 1 17834395618939028174
10608611 8 18408604730325848647
10756046 70 17988064604934001942
1100329 8 17619914959017883064
12173636 292 17834674173236958668
12293681 160 17774169032077119080
12390115 104 18196389223441095024
12403260 363 18198334066700871415
12730499 353 18337685182098597563
12769317 202 18342448274849652312
12788726 201 17203059478285890017
12930653 34 18264494064360484275
13140716 1 18334292058945125746
13590594 115 17906182745752856216
138480 1 18194683657573025990
13955234 65 18337394846446418282
14123255 52 18339642368593813572
14178342 30 17969789759575930767
14466204 15 18339916130063014440
14790565 3 18265055919577572532
15196674 1 18410856534571891589
15442244 35 18196091036719800723
15475509 35 16661208027271294483
15664445 248 17913222966293531526
16087824 20 17113821786882327957
17492 89 18411417298445657167
18785283 64 18334010575852727254
19784866 9 18412541029166434752
20286276 3 18411143524055105903
20671657 1 18338521837364403663
20739085 24 18186799184603336620
21033648 29 17241043202994879613
21065198 57 18337674088572741595
21279426 13 18342187700074873564
212916 134 18127393769671502840
21478907 32 17257371843150800698
221490 88 18336555932275987307
2255824 54 18340485560668241870
23366157 5 18187082832516942178
23558518 356 18042689583731709459
23559900 14 18267862791999787011
3071541 12 18410857625182439390
3091708 16 9258555846820292162
394222 165 18187918543311547544
474 4 18409444795384062571
5104073 3 18334019363508790017
53777708 50 18343016679959918791
5385378 56 18411987957295052368
633830 44 18342456001980510836
67856867 119 18340196423495748883
7364860 26 18411982421076874182
77188 2 17978509729167561694
7808743 9 18194117658267106504
84936 182 18272649064989233024
9709674 26 18409170991821017707
9841814 1 18042962065357794650
9971528 1 18126276446308142450
9981440 41 18264767847192816586

> <PUBCHEM_SHAPE_MULTIPOLES>
366.4
10.05
4.19
0.6
7.2
1.21
0
-7.97
0.07
-6.43
0.01
-0.01
0.03
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.05

> <PUBCHEM_SHAPE_VOLUME>
210

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$