54679563
  -OEChem-04262417403D

 40 41  0     0  0  0  0  0  0999 V2000
   -0.5589   -0.2989   -2.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    2.8808    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    1.0991    1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.6049   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    2.0097   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.4449    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    2.2150   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509   -0.9814    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    1.3556   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -1.1532    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    0.2250   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -0.5701   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    1.8497    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.0907    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219   -2.5598    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -1.7864   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -0.7829    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -2.4824   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -1.9792    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.3705   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -0.1333   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    2.2591    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    2.7320   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    1.1564   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.6884    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    3.2719   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    2.0649   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -1.6933    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -1.2163   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4063   -0.4326    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -0.9439    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.4157    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184   -2.7876   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624   -2.6607    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194   -3.3044    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -2.2098   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.4010    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -3.4194   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -2.5217    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    0.2243   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679563

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
31
41
24
29
39
35
25
26
22
12
8
4
32
28
40
23
3
6
15
33
13
34
21
27
2
37
38
19
11
9
36
20
18
10
17
5
16
14
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
11 0.05
12 0.03
13 0.62
14 0.12
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
3 -0.55
32 0.37
36 0.15
37 0.15
38 0.15
39 0.15
40 0.45
7 0.14
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 donor
3 4 5 7 hydrophobe
3 6 8 10 hydrophobe
6 12 14 16 17 18 19 rings
6 3 9 11 12 13 14 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>
15

> <PUBCHEM_CONFORMER_ID>
0342580B00000001

> <PUBCHEM_MMFF94_ENERGY>
31.7205

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18334575728839788170
114674 6 14598537910062082358
12174731 88 17249192619861169306
12633257 1 16199865172018037018
13103583 49 18271535216950241066
14178342 30 18199196087895665948
1420 369 18335138704905917698
14251764 38 11382186646275184458
14950920 106 17274811472615798314
15375462 189 18055363692961616533
15475509 35 17615143504261487379
15475509 8 16370992024000083711
16945 1 17127650732025660197
17780758 139 18271238314714753778
1813 80 18188505651991811020
19377110 9 18341325687396108648
20291156 8 18410013273124047376
20871999 31 13118000015293635725
21033648 29 15338576984595264379
22620623 9 16805866451474301743
23366157 5 17694223678986918217
23419403 2 14546724151090316413
23503958 8 18341328895287980640
270888 7 10952052247534170090
27216 239 12895056458088237948
2748010 2 17268681652546780949
2838139 119 10807673163523997466
3472631 163 8935006970776945754
4028521 119 8502368945383589558
4072396 5 17702963538270591351
484985 159 18043803200232051694
5486654 36 18338237055711216248
559249 180 18334856061476387569
56616090 13 11527682868099309927
56633871 153 18413109454781866606
59444896 2 11144146850628984189
6786 2 16595598918527529853
7970288 3 18334012821973885402
90316 7 18130242535416245009

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
10.65
3.07
1.45
18.06
0.15
-0.28
-11.97
3.65
0.41
0.38
-0.93
0.18
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.383

> <PUBCHEM_SHAPE_VOLUME>
212.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$