18968413
  -OEChem-12282221583D

 31 32  0     0  0  0  0  0  0999 V2000
    1.0200    0.4114    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.0409    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.5461   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    1.0453    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -0.1903   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -1.2872    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -1.8743   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    1.8406    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -2.2447   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442    1.6964   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -0.2429    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    0.2055   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701    0.1003    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.5489   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    0.4962   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136    1.8144    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    0.5537    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -1.5906    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -2.6348   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    2.0855    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    2.5220   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    2.0856    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207   -3.2786   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    0.9490   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    2.4267   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    2.2143   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.5487    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    0.2527   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    0.0596    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    0.8575   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    0.7636   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18968413

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
18 0.15
19 0.15
2 -0.14
23 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
4 0.14
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
6 1 2 3 6 7 9 rings
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
01216F5D00000001

> <PUBCHEM_MMFF94_ENERGY>
48.6126

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411981342870998554
10608611 8 18114739335311705517
107287 299 18408889529190534510
10980938 120 18342454824674122418
11031198 65 18410855468760333620
11471102 20 18411979143932184444
12236239 1 17418088789538320995
12654215 9 18335975377124479820
12932764 1 17346873429881127361
13296909 8 14346058837602662191
13380535 21 18411704326207913470
13581323 91 15430036543716146867
14144814 61 17918270935491592707
14251717 144 18343012268490188727
14289901 80 16371009645654650168
14993402 34 17489585671105694573
15219456 202 18186522085765322379
15279308 16 17967527961120312253
15309172 13 18411138077566186202
15342168 16 18337399326207986581
15375358 24 17894906313512181045
15775835 57 18272367598443889285
16945 1 18343578551385451240
17844478 74 18113904814670999549
1813 80 17485099496477714374
18175812 5 17967533454151453222
18186145 218 18130790104943793584
19026448 4 17385443202318837971
19049666 15 17752198392871784411
19422 9 17560798797348324207
19784866 34 18341893060554005832
200 152 18202273732964524967
20279233 1 17967250875721497387
204376 136 18338516460281425376
20645476 183 17561074835302302085
20645477 70 18340480058988994951
20715346 28 17968100798083213007
21499 59 18341610460010643742
21501502 16 18126288540840875256
21639500 275 18342725338889083869
231179 274 18186800296872927748
23402655 69 18272362045515607077
23493267 7 17822008722718824040
23557571 272 17167870737824225605
23559900 14 16878227442076384554
23598291 2 17703506584886679311
25 1 18412544336058968336
2748010 2 18269000937259252046
350125 39 17834680769911151176
458136 41 18338529594249484862
474 4 17701802500651245056
4990 188 17560813147029011732
528886 8 18343015618685823698
57096353 35 17774709935709753645
63268167 104 18272927215497381603
633830 44 17988935508427073292
77492 1 17418087681436817091
81228 2 17116065890287951826
81539 233 18261110785835732266
8272917 22 18271813354784880703
9981440 41 15906822409570906824

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.94
1.87
1.08
1.55
0.51
-0.07
-2.56
-0.37
-1.99
-0.15
0.77
-0.17
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.709

> <PUBCHEM_SHAPE_VOLUME>
162.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$