15020
  -OEChem-07012622323D

 54 57  0     1  0  0  0  0  0999 V2000
   -5.3012    1.1494    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -0.1897    0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    0.3843    0.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7816   -0.8782   -0.1932 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5572    0.2735   -0.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1738   -0.7017    0.4242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9083    0.5431   -0.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1665   -1.0613    0.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6490    1.6974   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    1.7830    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -2.1596    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -1.8165    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    0.3875    0.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4667    1.4741    0.0905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3258   -2.2928   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492   -1.1209    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    0.2786   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -1.2753   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    0.5429   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    1.2817   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670   -0.0694    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    1.7698    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    0.4002    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -0.9712   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -0.5764    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -1.0000    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    1.8068   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    2.5646    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    1.8835    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    2.6946   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -3.0381   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -2.1719    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -2.6387    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964   -2.2355   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297    0.6779    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    2.3880   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -3.1903    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -2.4558   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2781   -1.3509   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785   -1.4722    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    0.0776   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -0.4712   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.2526   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -1.4751   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -2.1409    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    0.4904   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -0.2967   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    1.4610   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    2.0604    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    1.3666   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.6107    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    2.0595    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    0.9169    2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1102    0.9238    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 54  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15020

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
13 0.28
18 0.06
2 -0.57
20 0.06
21 0.45
54 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
5 6 7 12 13 16 rings
6 3 4 5 8 11 15 rings
6 3 4 6 7 9 10 rings
6 5 8 14 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00003AAC00000001

> <PUBCHEM_MMFF94_ENERGY>
79.7942

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18342168973109945505
10646746 165 18410576180122488460
10967382 1 18410295783029640234
11089746 13 17846774096948213025
11132069 177 18260270767684301871
11595378 159 16009019545571103325
12011746 2 18412267220827452254
12236239 1 12901554529085483351
12403259 226 18411133653950675712
12403259 415 18409725188050568108
12403260 363 18339076094113879764
12403814 3 17603587439653058509
12507557 5 18202281424486067856
12633257 1 18341886403270002512
13134695 92 17632290151893934048
13140716 1 18339078319134052522
13224815 77 18334857229549184423
13675066 3 18186808001812089691
14178342 30 18335991887074010017
14223421 5 18337955584454297311
14341114 176 18411143511016385354
14787075 74 18337110184498283626
14790565 3 17615135816149032524
14866123 147 16759738348408213818
15196674 1 18409451413875989451
15209289 33 18412546521949415282
15295992 7 18059010717364764552
15536298 74 18413112740352044646
15788980 27 17240482515766334813
16945 1 18191865617560322894
17349148 13 18040152941601758126
1813 80 16950281793814411414
18186145 218 18410009935686421767
19591789 44 18339080509361917802
19784866 9 18409450262898769826
200 152 18060414716535806973
21033648 29 18261938700484804260
21267235 1 18336838549333950042
21279426 13 18267023843537761214
21421861 104 17969501494113293266
22854114 111 18408608066998525007
23402539 116 18343297084893167245
23493267 7 17676196966351926793
23557571 272 18342183309995875879
23559900 14 18410856572973311732
26918003 58 18410011031098442857
2748010 2 18409451426871849567
296302 2 15985385590292133246
335352 9 18410294683444088366
34934 24 18410571748159448043
350125 39 18409732867911022756
351380 180 18343581849909823928
3545911 37 18408043992122257791
4214541 1 18408605863949295033
5104073 3 18409450318643473112
59755656 215 18336268946449891606
633830 44 18131066073466592764
69090 78 18341893017124219974
7364860 26 18270403767687591670
9709674 26 18410582772734296687

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
9.55
2.17
1.12
0.6
0.46
-0.32
-0.67
1.29
-0.02
0.29
-0.11
-0.31
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.957

> <PUBCHEM_SHAPE_VOLUME>
244.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
