18593116
  -OEChem-04192408583D

 43 46  0     0  0  0  0  0  0999 V2000
   -2.4255    0.4383    2.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -1.7184    1.6196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -0.6244   -0.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.6770   -0.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    1.6266   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    0.1714    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -2.5696    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -2.0089   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    2.3289   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.3487    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    2.2950    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -3.9518    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.8584   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    3.6997   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    3.6658   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -4.7881   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -4.2421   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.9738    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    4.3682   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.6262    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.2616    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.9489    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    0.3807   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.3313    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -0.2369   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790   -0.9229    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -2.1267    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139    1.7606    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -4.3840    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -2.4473   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    4.2566   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496    4.1860   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -5.8644   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -4.8940   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    5.4353   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    2.0751    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    1.4062    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    0.3840   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    0.3166    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.6975   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845   -1.9775    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -0.8612   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796   -0.4401    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18593116

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
16
17
20
11
23
26
7
25
8
12
24
2
21
9
15
19
14
6
4
5
10
3
18
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.55
20 0.3
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.14
27 0.37
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.06
37 0.15
38 0.15
39 0.15
4 -0.63
40 0.15
5 0.09
6 0.36
7 0.12
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 18 21 22 23 24 25 rings
6 2 3 6 7 8 10 rings
6 5 9 11 14 15 19 rings
6 7 8 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
011BB55C00000001

> <PUBCHEM_MMFF94_ENERGY>
80.5077

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 17329987994277342989
10483366 6 18268409340158725991
107951 10 17751935622261461466
11014199 57 18121781896530097530
11524674 6 18126555727009738998
11552529 35 17987803063226981056
11720765 8 17195135547387360927
12107183 9 17906751533126638739
12156800 1 16121555651432231326
12553582 1 17905333179699209502
12597179 24 18120098273576532561
12788726 201 18115884042727297780
13004483 165 18194394713642854457
133893 2 17191791476622697185
13540713 4 17178567659488849261
13785724 45 17906472256471634559
138480 1 16753527185378377014
14114206 34 17531237426729550602
14659021 117 18191011491132552170
14844126 61 18335413582649071920
15927050 60 17981038610111390701
16719943 64 18194397789161373606
20028762 73 18413393134062730645
20554085 129 17764839451976337848
20775530 9 17836929271475159826
21033648 29 18127958738202044176
21133410 230 17542555627427517611
21133410 52 16542688766512250452
21421861 104 17042628963498265379
23419403 2 17040681234515948985
23598288 3 18041857188988596988
23728640 28 18335979792092514297
238918 7 18268160759840337503
249999 5 17546444479932981133
3027735 51 18271231743124829071
3298306 158 17834675989775847398
3411729 13 17543628635033831073
484985 159 18262223487345563038
5080951 261 17897139392143678072
508706 21 18342464720859587030
5265222 85 18121514462154483900
532947 4 17692532217363993022
5385378 56 17764311635224643105
613672 6 17834089211587175306
9981440 41 18120094987746995337

> <PUBCHEM_SHAPE_MULTIPOLES>
514.26
8.35
6.43
1.53
18.89
3.78
-0.43
-1.61
-1.44
-8.89
2.15
-0.39
0.65
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1140.671

> <PUBCHEM_SHAPE_VOLUME>
271.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$