54545785
  -OEChem-05092405573D

 42 42  0     0  0  0  0  0  0999 V2000
    5.8380    0.3000   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -1.1640    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -1.2193   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.2801    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020   -0.1409   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    1.2384   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    1.3558   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -2.0719   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -1.7455    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.4246    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    2.7841   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    0.5144   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    0.6995    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -0.0861    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    0.1619    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -1.3310   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -2.2042   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -1.0914   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -0.2740    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1074   -0.2227   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    1.9673    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    1.5062   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -3.0789   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -2.1976    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -1.6935   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -2.7312    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -1.0980    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -1.8761    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    1.3020    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.4112    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    3.3493    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    2.8964    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    3.2565   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    1.3914   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -0.3286   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    1.5905    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    1.0781    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -0.6748    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -1.0973   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -1.8237   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -2.0770   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087    0.4465   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  8 23  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
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  3  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54545785

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.42
16 0.14
2 0.14
36 0.15
4 -0.28
42 0.4
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 16 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03404D7900000001

> <PUBCHEM_MMFF94_ENERGY>
25.5653

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201716271609958512
10680689 15 18341618131170342072
11315181 36 18202283611246972064
11615757 297 16128653076694250144
12236239 1 17603299341045713744
12500047 106 18341888576597183436
13024252 1 11314305053797690971
15163728 17 16735212814016602519
15196674 1 18341612568919064710
15375358 24 18272367573069867142
16945 1 17676753371418611081
17870717 6 18272381853698820838
187816 3 18333723633472345549
19489759 90 18410849950249701576
200 152 16845569820447767071
20279233 1 18202568380231385982
20510252 161 18272651195103172593
20645476 183 17603577535152726635
20645477 56 18410293575395740936
20645477 70 17631737050416710342
20871999 31 18410005520529048341
2297311 6 18342465850113868100
2306618 200 18131638889202155209
23402539 116 18340759390908789781
23557571 272 18342743988175543204
23559900 14 18270672173347976048
2748010 2 18194668496755319537
4175511 318 17967529052115728773
4214541 1 18411981321929230256
4921388 177 17022911189074325690
559249 180 18190451672020528146
573450 72 18189039946229297368
58051976 100 18333732433575505020
69090 78 18343297059107655951
9709674 26 18413111645467830094

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
9.45
2.15
0.97
13.54
0.41
0.21
0.15
-1.13
-1.93
-0.04
-0.21
-0.36
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.724

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$