93639
 OpenBabel05082101313D

 50 53  0  0  1  0  0  0  0  0999 V2000
   -1.6435   -0.7998   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -0.0764    0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    0.6775    0.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7582    0.6583    1.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2575   -0.5527   -0.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4282   -0.7134    0.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7329   -0.5728   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -1.8950    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.8784    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    1.9798    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    1.8301    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811    0.8106   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.0782   -0.9014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8728   -0.8077    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    1.9728   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.6381    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    1.5059   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -1.6007   -1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -0.9836    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769   -0.2707   -2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    0.7741    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -0.4429   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -2.2287    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -2.6695   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -2.8329    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -1.8452    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    2.8442    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    2.1463   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    2.7782    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    2.0282    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110    0.9607   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    0.8472   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444   -1.8384    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -0.3916    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    2.9125   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.9469    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    0.7574    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    1.4638    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -0.2903    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    2.2320   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    1.6077   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.4190   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -1.5412   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -2.6292   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958   -1.0494   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -0.2723    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -1.9683    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    0.3744   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -0.1915   -3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407   -1.3040   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  6  0  0  0
  6  1  1  6  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93639

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
13 0.56
14 0.28
2 -0.56
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 7 18 19 hydrophobe
6 3 4 5 6 8 9 rings
6 3 5 7 10 12 15 rings
8 1 2 4 6 11 13 14 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
00016DC70000000A

>  <PUBCHEM_MMFF94_ENERGY>
93.778

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.546

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18197774410275450106
10498660 4 17385720313978203997
10863032 1 15791999065819902657
10871710 139 15882931632090609115
10948715 1 14779551149434421767
11471102 22 9222961330913115980
11640471 11 14634863171661371981
12173636 292 18187374203198419405
12251169 10 9655282765972177727
12491281 212 17023481741214448742
12824470 246 16343695547890767775
13299463 15 18409170978344700489
14181834 199 18272927250437524516
14250199 8 18341895207626086901
14251745 187 18338793412489034596
14289901 80 14851607678542104081
144361 1 18343861112846547312
14787075 74 12111784229814836847
15664445 248 17054671777176889709
15852999 172 18054768835843352920
16945 1 18411709759320255586
17349148 13 18343303644062692954
17492 54 16097988019201600870
18186145 218 18187092736531808566
18981168 100 17749102313824487695
192875 21 18337943524471064108
19862831 5 18340199709356752893
19868273 293 17022618688884533909
200 152 17846508023671062572
20233049 118 17676474009228174004
20361792 2 16415483726946033576
20645476 183 16588297293867331307
20775530 9 16486699052043095423
21731516 1 16773802493174230700
21947302 44 18335987562105019068
22802520 49 18338808895640278520
23114952 82 18264510493031930484
23402539 116 18267870476344859630
23419403 2 12231061798449402545
23493267 7 17095239198895933665
23557571 272 17897460603181891370
23559900 14 18335706031947906802
238 59 18268133422093846199
25 1 18187366480514664763
2748010 2 18120942964382953219
296302 2 16773792619439893794
3286 77 17967534562527367622
3323516 105 18336559299281888203
353137 74 18335707151831934992
5161694 15 18186802461193501886
5262128 65 18343869900465855252
74978 22 18113901567670345178
7832392 63 17980491065678093584
81228 2 17910689674248984288

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
5.94
2.07
1.78
0.36
0.28
0.25
-0.36
2.42
-0.8
-0.11
0.26
-0.23
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
851.881

>  <PUBCHEM_SHAPE_VOLUME>
221.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
