107098
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    2.7699    0.4318    0.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -1.5602   -0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    0.7533    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    0.6755   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    1.1511   -0.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6356    0.1734    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    2.2116    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -0.0929    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    0.9259   -1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    0.9718    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.1146   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946    0.4462    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -1.6402   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -0.8598   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -0.9258    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.5472    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    1.3145   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530   -0.3219   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    2.2145   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    2.3124    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    2.9015    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    2.5673    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -0.1939    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -1.1231    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    0.3867    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    1.0386   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -0.0535   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    1.6666   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    1.9923    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -1.7443   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    1.0537    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -2.6579   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -1.2692   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -1.1705    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -1.3343    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -2.6305    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  1  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  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
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107098

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.66
16 0.06
2 -0.57
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
5 0.28
6 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 7 8 hydrophobe
6 6 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001A25A00000015

>  <PUBCHEM_MMFF94_ENERGY>
63.0119

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410285892210730475
10130415 120 18413106156399041705
10465860 250 17988351603106240401
10465860 71 18130240348955910485
10618630 7 18271806791626537366
10922523 26 18260827051500476413
11471102 22 14548740581973438768
11543360 7 17313668273464754079
11578080 2 18117247355563305132
11769659 78 18408597046107084331
12553582 1 18202007676487909759
12932764 1 18340216270634789889
13083527 12 16410934106981281655
13296908 3 16630536132517632837
13705890 14 17822291335376356657
14115302 16 18411136913777820003
14144814 61 18271811245839750761
14252887 29 16056883550043971426
14350558 41 18341894069565098830
15375358 24 16702012067803654331
15375462 189 18338806705386221377
15852999 172 17024036045857846976
16752209 62 18128543669502063113
16945 1 18059868220280629137
1813 80 17896320199724852254
18186145 218 15285359509319527829
19422 9 18260268555639033467
19786989 88 16733271273507048116
200 152 18334579044680933272
20279233 1 16487254374287208223
20281475 54 18410575132451181031
20369508 70 18129935806031352845
20645476 183 18190472725549332151
20645477 70 17530683212259756379
20671657 53 17458899332530102170
21524375 3 8790889583493133009
2255824 54 17894916230686807810
232386 152 18272643562909130158
23419403 2 17830408974496781256
23463225 33 18412544293035578863
23532345 88 17894629245108489396
23557571 272 17489308521272081000
23559900 14 17846507997817148748
23598291 2 18261404290683516916
2748010 2 17258779746536065563
296302 2 13542457679156763107
3082319 5 18335146422455512701
31174 14 14261356812832648300
3323516 105 16226051072109629363
474 4 17606690381088170548
4990 188 16008744723667318091
5902787 121 18059570351508467825
633830 44 16515402954516963693
7364860 26 17985536999626926497
74978 22 18200027481995241977
77492 1 18334019375845305225
81228 2 16915962672424973169

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.01
1.84
1.35
2.49
0.01
-0.08
2.27
-0.8
-0.45
0.16
-1.18
-0.12
-1.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
650.156

>  <PUBCHEM_SHAPE_VOLUME>
183.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
