18974564
 OpenBabel05082101323D

 40 40  0  0  0  0  0  0  0  0999 V2000
    3.2911    0.7362    0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    0.0019    0.4495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2913   -0.3504   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -1.1826    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.2552   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -0.8354    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    1.5955    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    0.4131   -0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2317    0.8558    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -0.6605   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -1.6076    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870    0.6887   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   -0.3232    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448   -0.5868   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    0.2223    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -1.5034   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -2.0496    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    2.1386   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    1.1352   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.6925    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -1.7177    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    2.4618   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.9033    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.2437   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072    1.0992    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918    1.7470   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -1.0077   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    0.2164   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -1.4682   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254   -1.8317    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -1.4785    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -2.5092    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    0.4958   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807   -0.1172    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    1.6098    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791    0.0463    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -1.2161    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -1.1975   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.3428   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633   -1.1501   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  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  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  6  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18974564

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
37
19
32
13
26
12
39
29
33
45
27
20
8
43
16
10
22
14
47
6
15
49
48
38
50
9
28
44
46
34
25
11
41
24
36
7
40
5
35
3
31
17
1
2
42
18
21
30
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
13 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0121876400000013

>  <PUBCHEM_MMFF94_ENERGY>
43.8523

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410569595948199392
11401426 45 18342450448360904256
11471102 20 18335696135198460128
12032990 46 18410300241458933706
124424 183 17988925574109461697
12670546 56 15769779009643741986
12932764 1 16733250339731030185
13214271 11 18410291432407136959
13221675 6 18410011018076260969
13296908 3 18338796818376715578
13380535 76 18409446973423358291
13571099 22 17703791426838174840
13675066 3 18272932760210555000
13760787 19 17385726897989079618
13760787 5 17240478113577843682
14115302 16 18113909272551660357
14325111 11 18336546126506499600
14577589 140 18131351920957017383
14911166 2 18408605846505668772
14943859 89 18409729560537830457
14993402 34 18201712934388740309
15536298 74 18341893043194730176
15775835 57 17749105582500503635
16945 1 18041263422549679864
17804303 29 18335707169222703153
17834072 8 18342460313589631444
18186145 218 17967809483499873212
18511873 20 18201720669329675049
19026448 4 17203604917345687218
19026448 5 15985107439778248392
1986462 14 18187365458244110363
200 152 17060335210477081341
20279233 1 16702306758199582084
20281475 54 18040429997305164698
20645477 70 17489309642500911174
20871999 31 17896331370808052106
21119208 17 18131913749660171677
22485316 2 17418088823998182334
23402539 116 18342730828384711494
23402655 69 18273215296492658380
23559900 14 16917060088656957634
25 1 18260821558437712667
265663 24 14045740400339328700
2748010 2 18045780353992797136
4990 188 18343305846832328742
528886 8 18335976523854289889
57812782 119 10735873980445871017
633830 44 18408602586962990958
69090 78 17704067391514204797

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
8.12
1.45
1.01
2.43
0.04
-0.34
-0.06
-1.08
-0.43
0.15
0.05
-0.23
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.727

>  <PUBCHEM_SHAPE_VOLUME>
171.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
