91497
 OpenBabel05082101313D

 45 47  0  0  1  0  0  0  0  0999 V2000
    4.0568   -1.0255   -0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.1265   -0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0503    1.2989    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -1.2285    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    0.6378    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -0.7519    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    0.2928   -1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    1.7124    1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    2.5687   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -2.3003   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -1.8532    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    1.2571    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.5354   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    0.4793    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -0.9213    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1394    0.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8625   -1.7732   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    0.1149    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    1.7616   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    0.1315    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045    0.3023   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -0.5133   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    1.2205   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    2.5065    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    2.0924    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.8899    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    3.3558   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    2.3819   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    2.9824   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -2.5644   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -1.9748   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -3.2255   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -2.7785    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -1.1952    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -2.1024    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    2.3347    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -2.6163   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763    1.9336    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -2.3043    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -2.5170   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    0.5410    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -0.2001    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    2.5337   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    2.2333   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    1.0141   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  1  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  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>
91497

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
12 -0.15
13 -0.15
14 -0.14
15 -0.14
16 0.14
17 0.42
18 0.28
3 0.14
36 0.15
37 0.15
4 0.14
5 -0.14
6 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_CONFORMER_ID>
0001656900000001

>  <PUBCHEM_MMFF94_ENERGY>
72.9783

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.543

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410286995859076618
10498660 4 18261395606497372276
10608611 8 18410852153367581176
10616163 171 18413392050897509230
10922523 26 18340772555030836174
10967382 1 18267021665651523802
11132069 177 18412537721825104960
12173636 292 17916310446172313937
12403814 3 18260275135634802873
12507557 5 18041272249277347668
12553582 1 18124601043863667266
12730499 353 17395291318328859645
13024252 1 15864073165775884217
13027679 85 18128255791077105009
13140716 1 18339930307628011634
13224815 77 18334584576567149024
13296908 3 18409733979996225202
13583140 156 16732984197814284472
14144814 61 18410292480431729512
14223421 5 18337674221305037368
14614273 12 18335699416896430773
14790565 3 15595843292722678939
15442244 35 18267020549266196402
15536298 74 18343863299686501410
16752209 62 18271514338818887175
16945 1 18129944601696990297
17349148 13 18267001921760769146
17492 89 18410008840829522610
18186145 218 18335709304032387382
19591789 44 15317464866967645826
19862831 5 18336256903361249278
200 152 17988913488108180181
20449540 30 18335705004575003861
20510252 161 18340488975108681146
21267235 1 18412271627047608054
21501502 16 18411705382911818824
21524375 3 18195530286053587009
221490 88 18336554888825475738
2334 1 18411422834203918154
23402539 116 18271231815722457038
23463225 33 18409449172372435896
23493267 7 17895462709297925715
23557571 272 18129388253018970199
23558518 356 18337676291590115275
23559900 14 18410847738494648322
2748010 2 18412831261285965086
312423 11 18335714861672803434
335352 9 17979072687341217518
350125 39 18411146835278997872
4028521 119 18261099743411394213
474 4 17822295738324756556
5104073 3 18411699868733078346
69090 78 18340764836932283705
74978 22 18260829250507810042
8809292 202 18333734632324791939
90525 40 18130787815388647591
9709674 26 18341050727035537798

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
6.94
2.53
1.2
5.1
0.07
0.06
0.04
-0.83
-1
-0.11
-0.97
0.19
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
824.871

>  <PUBCHEM_SHAPE_VOLUME>
218.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
