91696
 OpenBabel05082101313D

 45 46  0  0  1  0  0  0  0  0999 V2000
    3.9627   -1.1738   -0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    0.1355    0.9400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9631    1.3024    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -1.0609    0.8054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4872    0.9681    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -0.3471    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -2.1351   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -0.2184    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    1.3193   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    2.6604    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    1.7811   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.8639    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -1.5161   -1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -3.2037   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    1.2674   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -0.0468    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    2.1512   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -0.5851    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810   -0.4344    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    0.4679    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -1.5224    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -2.6333    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -0.9628    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024    0.6663    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -0.6236   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    2.3574   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    0.8190   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    1.0523   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144    2.7091    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    3.4909    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    2.8429    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    2.7960   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -1.8665    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -0.9996   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -2.3497   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -0.9753   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -2.8963   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   -4.0936   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -3.5242    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.6938   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    3.1246   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    2.3374    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.4254    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    0.1112    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    0.1241    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  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 20  1  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  1  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91696

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
10
4
11
12
9
5
8
6
1
7
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
11 -0.15
12 -0.15
15 -0.14
16 0.09
17 0.14
18 0.42
19 0.06
3 0.14
32 0.15
33 0.15
4 0.14
5 -0.14
6 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000166300000000A

>  <PUBCHEM_MMFF94_ENERGY>
87.8667

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.45

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18041550348209174146
10922523 26 18343027657584863590
10967382 1 18265622158984675953
11132069 177 18341890796699760234
11578080 2 17344058839270391513
12035759 4 18269250432020084607
12173636 292 18343305842579838617
12403814 3 18260830436177415537
12553582 1 17909553100873825974
12592029 89 18338243639653598371
13024252 1 16081090364108448649
13140716 1 18264771141264102714
13221675 6 18334581230466002202
13544592 145 17914905227731556422
13581323 91 18343023285038877576
14223421 5 18196933499003060608
15309172 13 18340499876231433553
15442244 35 18408325471510207736
15536298 74 18410300241712310072
16752209 62 18411412878538382209
16945 1 18411703162123660889
200 152 18412535514475866717
20510252 161 18201722803786100913
21267235 1 18335152980923516074
21339142 149 17632280260119956121
21452121 199 17764004154009296042
21501502 16 18337955722114959080
21524375 3 18263646152312417017
22112679 90 18199464544547070451
22182313 1 18123201108348572655
23184049 29 18337951319836654418
2334 1 18262240044364945232
23402539 116 18272358759791642661
23419403 2 16536438978124790769
23557571 272 18060137674144759056
23559900 14 18200878478394642168
238 59 17103080786976707717
2748010 2 17470163657326411500
296302 2 15195278733637727344
34934 24 18194689386885578985
350125 39 18335430049279910409
4340502 62 15267074635951410271
45790113 50 17822584887996314981
465052 167 17969522527243465843
5104073 3 18334585671794782305
69090 78 18413388735192961875
6992083 37 18334013861139043124
7364860 26 18339089297519087604
74978 22 18408040715046562148
81228 2 18268700791779851819
90525 40 18338519642577963015
9862522 239 18045773494835612417

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
6.4
2.83
1.19
4.97
0.43
0.15
0.22
-0.77
-1.07
0.49
-0.24
0.05
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
813.74

>  <PUBCHEM_SHAPE_VOLUME>
221.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
