11996452
  -OEChem-12282200293D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.1197    1.0704    1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.0080   -0.5114 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0897    1.0286   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    1.4546   -0.8802 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2447   -0.7017    0.5383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2733   -0.7523    0.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2059    2.2547   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -2.2231    0.5320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0873    0.5591    0.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3610   -1.7191   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    1.6767   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    1.3898    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    1.0782   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -2.7557   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -2.6244    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.2563   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -0.6268   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.7052   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -0.3421    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -1.2968    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    3.2613   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    2.4154    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.6570    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -1.2031   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -2.2053   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    2.5108   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    1.3322   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591    2.3670    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    0.6631    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    1.4624    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    2.0883   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    0.7918   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.3910   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -3.7386   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -2.8702   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -2.3296   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -2.1681    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -3.7118    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.0915   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -0.5038    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    1.1473   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    1.8817    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11996452

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.09
13 0.09
17 0.1
18 0.1
2 -0.19
3 -0.19
4 -0.19
42 0.4
5 0.09
7 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
00B70D2400000002

> <PUBCHEM_MMFF94_ENERGY>
61.0381

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18048066019397200105
10967382 1 18408885126738240966
11680986 33 17902776484315017696
12423570 1 9750270443031732370
13027679 85 17620468013519056776
13140716 1 18121218946270714897
13172582 1 18262797500707002864
14181834 199 18191309273293126366
1420 336 17760645167392451534
14251745 187 18270123538704518918
144361 1 18044371621672958833
14817 1 8500729594541462178
15001771 113 17255690114334854692
15309172 13 18335714874156889193
15490181 7 18410848863311856204
15775835 57 18411985771051014833
15881359 60 17751327699726608541
16945 1 18265600147340561573
193761 8 17975693892050912917
20510252 161 17908990155198995760
20511035 2 18045219332400823901
20645476 183 17315657324169222556
20905425 154 18338519616655217775
21501502 16 18120938300296532141
21524375 3 18411986874783782858
22802520 49 18126586723604019982
2334 1 18410008862066267711
23402539 116 17982723379193463246
23419403 2 17253379615219141104
23559900 14 13227757166595914911
2748010 2 18118396250703237053
5255222 1 18411693279609835964
528886 8 18335139846797395656
54338 74 17759508259399909740
63268167 104 18410012104824338609
7364860 26 18269271257746640747
81228 2 17763463215662786642

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4
3.08
1.12
0.1
1.9
0.22
-1.51
0.01
-0.61
-0.18
-0.07
-0.19
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.35

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$