10377
  -OEChem-04252407063D

 29 29  0     0  0  0  0  0  0999 V2000
   -3.0216    2.4213    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -2.3510    0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.0702    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -0.0266   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.0573   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.0150    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -0.0247   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    0.0672    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -1.2176   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    1.1978   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    1.2281    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -1.1874    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    0.0354    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -0.9679    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.7891    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.8953   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    0.8692   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -0.9361   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.8088   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -0.9219    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    0.8406    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.9818   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728    0.0727    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -0.7902   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -2.1722   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    2.1253   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161    0.0663    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    3.1404    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190   -2.1433    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10377

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
2
3
7
13
8
10
12
4
6
11
15
5
9
16
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 -0.15
11 0.08
12 0.08
13 -0.15
2 -0.53
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
5 0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0000288900000001

> <PUBCHEM_MMFF94_ENERGY>
19.2732

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17846494855317150894
10912923 1 17894629267179515512
11132069 177 18336551533933570396
11315181 36 18187079581716887256
12251169 10 18407762525429741100
12500047 106 18338510846358392256
13024252 1 14201398270674794397
13214271 11 18272929418910738524
13296909 8 18410854369296256621
13897977 58 18410015476811684908
14420673 8 18048878494947176034
14445660 50 18334012766301969868
15219456 202 17988650640457626910
16945 1 18338537278262131415
18186145 218 15697999661151895502
19422 9 18114185259040071606
200 152 15864063287045154718
20279233 1 17846782897172276198
20645464 45 17989491813817706847
20645477 56 18340491066895202721
20645477 70 13912587348247009680
20828058 44 18335419058938089122
20871998 184 18272658973684506639
21065199 12 18342736326032560194
21650355 55 18338237171358646363
2297311 6 18271257079421588668
2306618 200 18060425715804653745
23380061 127 18409445903712562442
23402539 116 18341324557492311527
23402655 69 11023838270926712570
23500284 214 18059581217770757465
23557571 272 18201454557556445148
2748010 2 17904226749448649973
3086196 2 18410012182170770599
57265010 4 18408039606823518264
573450 72 18261103063605749746
77779 3 18410855460956330362
90316 7 17968375650220789036

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.32
1.73
0.82
15.7
0.08
-0.06
0.1
2.36
-2.95
0.22
0.25
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.52

> <PUBCHEM_SHAPE_VOLUME>
151.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$