146102
  -OEChem-10101915203D

 41 41  0     0  0  0  0  0  0999 V2000
   -0.0213    2.9079    1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -2.0036    0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.8080   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -0.7963   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -0.0152    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -0.0090    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    2.1570    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -0.7755    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    1.3253   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    1.3315   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    0.1421   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.6878    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -1.7032   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.1592   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -1.6864   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -1.6805    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    3.1427   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609    1.9224   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.9326   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    0.7700   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161    0.7761    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916   -0.4375   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -1.1013    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -2.1322    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -2.5270    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -2.5205   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -1.1200   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -2.1747   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.7920    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    0.7886   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -0.4163   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -1.1031   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -2.1469   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -2.5127   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397   -2.5172    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -1.0953    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -2.1272    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    3.8041   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    3.7996   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    2.6274   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    3.5107    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 41  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 -0.29
18 0.15
19 0.15
2 -0.57
3 0.14
4 0.14
41 0.4
5 -0.12
6 -0.12
7 0.56
8 0.54
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
4 3 11 12 13 hydrophobe
4 4 14 15 16 hydrophobe
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00023AB600000001

> <PUBCHEM_MMFF94_ENERGY>
50.0417

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335137583581661475
104564 63 18267590104467764761
10618630 7 18340772554856860334
10967382 1 18410011043803840655
11132069 177 18273206513221221626
11680611 10 17826790339953346650
11680986 33 17977943819221674018
12553582 1 18409727361203845107
13027679 85 18412824694313020721
13132413 78 18410015463436315589
13140716 1 18410573946507340921
13172582 1 18343022219834506907
14022347 108 18191607279773064739
14181834 199 18123739013872924469
14614273 12 18045778992298416284
14817 1 17110093531867135217
15375462 189 18334577957658770211
15490181 7 17471016878164871296
15490181 8 17471005251741129033
15848700 24 18342451521991932687
16752209 62 17901938652196478413
16945 1 17976821986764872588
19591789 44 16900197664368196761
19868273 325 18410577253647937271
20510252 161 18269271257925956672
20511035 2 17763743586959418060
20645476 183 17247544485741269950
20645477 70 18123182678770909007
20711985 344 18122918537743692790
21029758 27 18261965140397891340
21041028 32 18268447865661773897
21296965 67 18410576184443751541
21524375 3 17256530716839149101
2255824 54 18049445043327849517
22721475 48 18410855455843802477
22802520 49 17912939279107540870
23184049 29 18193269698779051106
2334 1 18410575119028131033
23388829 49 18341330088750993748
23402539 116 18411973676945517854
23419403 2 17689944186046381932
23557571 272 18341615854874585580
23559900 14 18268707204756900678
2748010 2 18410567396692939077
3071541 158 18261955262020823845
31174 14 17975151038761218275
34934 24 18410287012616634094
352729 6 17617934738438744428
5845 1 11175750176926432453
589210 1 17689999354748233807
5902787 121 18187926234917745507
6992083 37 17988935465593314943
7364860 26 18055352706318962497
81228 2 18194408796571703288

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.17
3.06
1.13
0.03
2.35
-0.03
-2.86
-0.07
-0.02
-0.11
0
-0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.18

> <PUBCHEM_SHAPE_VOLUME>
196.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$