56693755
  -OEChem-05072406423D

 34 36  0     0  0  0  0  0  0999 V2000
   -3.0778    2.3836    1.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    2.1236   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.8147   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -1.3895    0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -0.4943   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -1.5629   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -0.2054   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    1.0311   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    1.9536   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -0.0702    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.7477   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -2.8641    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -2.0473   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -3.1063    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    0.4871   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -0.4989    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    0.6157   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.3705    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    0.1868    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    3.7610    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    1.7441   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    2.8256   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.0344   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -3.7005    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904   -2.2308   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -4.1184    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    0.8204   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -0.9318    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    1.0486   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -0.7036    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    0.2867    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    4.1555    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    3.4203   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277    4.5619    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56693755

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
2
10
8
4
5
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.46
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.23
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
4 -0.63
5 0.12
6 0.18
7 0.36
8 0.63
9 0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 20 hydrophobe
1 4 acceptor
6 10 15 16 17 18 19 rings
6 3 4 5 6 7 8 rings
6 5 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
036113FB00000001

> <PUBCHEM_MMFF94_ENERGY>
63.9397

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270658923969330922
10411042 1 18050850219489652399
10493431 412 18267870484634419225
10616163 171 18409166636455102166
1100329 8 18411984689400186689
12107183 9 18047180853119390026
12236239 1 17822004346489988414
12390115 104 18200326402939685913
12403814 3 17603867758746048573
12553582 1 18265048226784528635
12788726 201 18337117876963987499
13052359 8 18410857625361677169
13140716 1 18121782991636053467
138480 1 16537359888233326541
14178342 30 18410282602101978826
14790565 3 18123194506631281093
15806764 133 17561090237008020288
16752209 62 18410000057341073899
16945 1 18411419548554190023
1741750 31 18270399378151510585
17804303 29 18341048643775796123
18915476 22 16557919913542546559
19591789 44 17763192336491629901
200 152 17677042559908970802
204376 136 18194404390405074169
20510252 161 18343302578124716347
21033648 29 17346303917660685858
21041028 32 18120386594963033483
21267235 1 18189903182710691994
22182313 1 17988096503518777319
2297311 6 18340779246637661582
2334 1 17761491795862586303
23402539 116 18341322396744466647
23557571 272 18201728353421559844
23558518 356 18262525925603945009
23559900 14 18339357582693034116
25147074 1 18192415403792617771
2748010 2 18122071905554000095
283562 15 18410288142779037227
3091708 16 9273181567661904833
312423 11 17968387831063934110
335352 9 18336824299233823095
350125 39 18410015442515594201
5104073 3 18265614458261120368
573450 72 18334285466634147266
58807428 26 18119240658384941267
59755656 520 18267022747804142348
77492 1 17749105604439440142
7808743 9 18410579444519835656
8863177 126 17247246913629172043
9709674 26 18341897372769892510

> <PUBCHEM_SHAPE_MULTIPOLES>
399.61
9.16
3.56
0.96
8.8
0.63
0.1
2.29
0.69
-7.16
0.39
0.7
0.19
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.772

> <PUBCHEM_SHAPE_VOLUME>
223.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$