7020641
  -OEChem-06042102473D

 37 38  0     1  0  0  0  0  0999 V2000
   -1.4582    2.2326   -0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -0.8962    1.7244 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4001    1.0024    1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -0.0118   -0.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    2.2711   -1.2615 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1786   -0.0255   -0.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5986   -1.3673   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -1.3233   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -2.2651   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    1.0043   -0.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9813    1.1447   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.7232    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    0.0310    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    0.1262    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -1.2516    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    0.9660    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -1.8036    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    0.4139    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -0.9709    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994    0.8128   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   -1.2656   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -1.7767   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -1.6110   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -1.2725   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -2.6716    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -3.1146   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.2447   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    1.6359    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    0.0326    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    3.0688   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    2.4965   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    2.2162   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -1.9107    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.0454    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -2.8818    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    1.0621    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1013   -1.4007   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  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 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7020641

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
11
18
10
4
22
30
19
24
14
20
7
2
32
27
29
3
13
8
9
28
21
5
6
16
31
23
26
12
25
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.56
11 0.57
12 0.14
13 0.91
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.9
3 -0.9
30 0.45
31 0.45
32 0.45
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.66
5 -0.85
6 0.19
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
3 2 3 13 anion
5 4 6 7 8 9 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006B206100000001

> <PUBCHEM_MMFF94_ENERGY>
45.686

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.648

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18342452656053729094
11370993 144 17846501392051647002
11543360 7 13118002201674679936
11552529 35 17345743234854436814
12553582 1 18187917383195603746
12596602 18 16988555836353211930
12633257 1 17275112729741882193
12670546 56 17774714346372258056
128620 24 17095241410951855274
12892183 10 17702938274571466218
13533116 47 18057315305000278039
13544653 18 18334572456100965508
15196674 1 18341324557049576342
15375462 189 18411979165723421904
15527383 91 18410296904021554928
15537594 2 18335425643060163542
17804303 29 18201716266850780356
1813 80 17967537861088384860
19141452 34 18342737412142418815
20261772 1 18412547604508144090
20281475 54 18342171206714446412
20291156 8 18408316696723015644
20645477 70 17897149432785459317
21524375 3 10519987084277524020
21673915 165 18341324578719513558
231179 274 12967134899923781236
23402539 116 17241041003945022276
23503958 8 18130220583585135411
235170 7 15574709167166275610
23557571 272 14836133212380957863
23559900 14 18270945934668788072
2838139 119 13829298161078986755
2871803 45 18261659420763525870
351380 180 8286200552689692878
4921388 177 15864074269144785619
5104073 3 18272643576284799090
83771 10 18409724067353883988

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
10
2.13
1.16
5.8
0.07
-0.19
2.61
-2.2
-0.29
0.52
-1.15
-0.04
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.308

> <PUBCHEM_SHAPE_VOLUME>
205.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
