70818
  -OEChem-10101914383D

 30 31  0     0  0  0  0  0  0999 V2000
    1.6307    0.7690   -0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -1.6363   -0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -2.0630   -0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    2.0163    0.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -0.4963   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -0.4567    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -1.7639    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.7254   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -0.3933    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -0.6486    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -0.4363   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222    1.9232   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    0.8539    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695   -1.6101    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    3.2165   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -2.1196    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -2.5294   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    0.1625    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763   -0.6005    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291   -1.6100    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -1.3580   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -0.3177   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    0.4173   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.9652    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -2.4143    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -1.3906    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    3.2250   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    4.0614   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    3.3729    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280   -1.3410   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70818

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
12 0.17
13 0.16
14 0.42
15 0.14
2 -0.56
24 0.15
3 -0.68
30 0.4
4 -0.62
5 0.56
6 -0.14
7 0.42
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
3 5 10 11 hydrophobe
6 1 2 5 6 7 8 rings
6 4 6 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000114A200000001

> <PUBCHEM_MMFF94_ENERGY>
46.2425

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 16752681660820787069
10967382 1 18265901250365222577
10989021 7 18267306606856726931
11132069 177 18412543180665286680
11206711 2 18335142007281945007
11680986 33 17760372488445459730
12138202 97 18117835499846722981
12382932 28 18339359656434212081
12423570 1 12103026503767275650
12553582 1 18409452526499833763
13140716 1 18410011030950964520
13380535 21 18126018061017228946
13538477 17 18042968679569986962
14181834 199 17830435538278208965
14817 1 10711822202179979296
15669948 3 18263646177786418818
16945 1 18266457594542989080
19868273 325 18409172107831363588
20588541 1 18197784301621971489
20645477 70 17905884031199834463
20871998 184 18270968951071115943
21501502 16 18337677528577827513
221490 88 17760088819147396015
22802520 49 17984719826285237142
2334 1 18337674233947560368
23388829 49 18125994103784376529
23402539 116 18410854365597498790
23419403 2 17406496750068622129
23552423 10 18190466154344210357
23559900 14 18198625424703447894
241688 4 18410294705029818057
2748010 2 18411131476244001044
3071541 250 18194416703775137797
6338986 31 18339344370930786199
7364860 26 17981612872354483032
77492 1 17603872157055861714
81228 2 18338797801977104017

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
4.55
2.8
0.88
1.21
1.83
0.14
-2.19
-0.25
-1.27
-0.29
0.46
-0.24
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.993

> <PUBCHEM_SHAPE_VOLUME>
160.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$