54740974
  -OEChem-05142410133D

 34 37  0     0  0  0  0  0  0999 V2000
    0.3199    2.9277   -0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.2353   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    0.6987    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    0.6443    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -0.6891    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    1.8093    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -1.1139    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    1.3514    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.0462   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.4828    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -0.5912    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.9628    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.7942   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -2.8596    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.4459   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    0.1570   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010   -2.3328    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -3.2662    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    2.6589   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    2.5671    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    2.2707   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381   -1.9577   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -1.4547    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    1.1971    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    2.1448    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -0.2216   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    0.2069   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -3.6011    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -2.6917    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -4.3280    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    3.2432   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    2.4282    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    3.2952    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.5444   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  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  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54740974

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
11 -0.15
12 0.03
13 0.56
14 -0.15
15 -0.12
16 0.05
17 -0.15
18 -0.15
19 0.14
2 -0.53
28 0.15
29 0.15
3 0.29
30 0.15
34 0.45
4 -0.33
5 -0.18
6 0.18
7 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
5 3 4 5 10 11 rings
6 10 11 12 14 17 18 rings
6 3 11 12 13 15 16 rings
6 4 5 6 7 8 9 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>
3

> <PUBCHEM_CONFORMER_ID>
034347EE00000001

> <PUBCHEM_MMFF94_ENERGY>
42.0334

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17551494971301344144
10411042 1 17401768523873664891
10608611 8 18263924354550090541
10693767 8 18058442119240011135
10967382 1 18410575041819037419
10980938 120 18337673014271521043
1100329 8 18410569630556078458
11471102 20 18337948979011003799
11578080 2 16736072592874776758
12553582 1 17834397813376711383
13140716 1 18410572881492796384
13380535 76 18408884053081105307
13583140 156 16806985848842888113
138480 1 18122343480398971650
13897977 150 18409446951700329023
14178342 30 18268981008172759473
14790565 3 18338248123610517692
15042514 8 17688029030222443842
15196674 1 18338799021594867433
15309172 13 18338807809282487193
15442244 35 18052258393146633537
15536298 74 18199748055201350102
16945 1 18266462181568074171
193761 8 17762056936059112614
19591789 44 18410577313920125014
20510252 161 18054233399397721249
20645477 70 18335413518498803717
20905425 154 18125441904044413686
21267235 1 18411708677051839335
21421861 104 17754738221444755619
21501502 16 18339922598304139619
21524375 3 18343020033733024590
221490 88 18336836303461875051
2334 1 18410575084700002193
23402539 116 18271516555312298934
23419403 2 17534594068109654790
23463225 33 18336826385928227179
23558518 356 17973160926820110514
23559900 14 18267859497638135890
238 59 17756663578306444285
25 1 18407758127441219791
2748010 2 18410014316563632550
3071541 12 18339646641885683127
3091708 16 9188187102173006339
335352 9 18410011009470456974
34934 24 18267578022962040551
350125 39 18337678631983223145
352729 6 17977668937209673087
474 4 18410576167427464833
5104073 3 18410012177986645489
5939293 188 18267299820507848770
6138700 20 18267308638899114702
7364860 26 18340206271855894823
7832392 63 18124877854837976505
81228 2 17043724085426670475
8272917 22 18340772542351565159
84936 182 18201997737575215945
9709674 26 18410578345076682135

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
5.95
3.57
0.62
2.8
0.83
0
-2.18
-0.1
-1.79
0.03
0.08
0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.73

> <PUBCHEM_SHAPE_VOLUME>
197.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$