5716727
  -OEChem-09192612273D

 40 41  0     0  0  0  0  0  0999 V2000
    3.2036   -2.3397   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    2.4407   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    0.1234   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385    0.8073   -0.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -0.4112    2.7301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -0.3450   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.0938   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -0.2741    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -0.1699   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    1.1484   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -1.2632   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -1.1902   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    1.2212   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.0520   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.4002   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249    0.5014   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083   -0.8655   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709    2.1562    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -0.3496    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -2.9259    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    2.9812    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    0.1964   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -0.1262   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    2.0651   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -2.2361   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -2.4431   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749    1.2714   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3956   -1.4161   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    2.2223    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    2.3831   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    2.8601   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    1.0951   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.6954   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987    0.2480   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -3.2047    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190   -2.2359    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -3.8291    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    2.3229    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713    3.1301    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    3.9505    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  3  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5716727

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
14
15
4
6
11
7
16
12
17
8
3
13
5
2
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 0.08
15 -0.15
16 -0.3
17 -0.15
18 0.26
19 0.49
2 -0.36
20 0.28
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
4 0.05
5 -0.56
6 -0.2
7 0.03
8 0.11
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
5 4 6 15 16 17 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00573AF700000001

> <PUBCHEM_MMFF94_ENERGY>
88.1126

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18259992586731450300
10595046 47 18341047510574089877
11370993 70 18338513144488045239
11405975 8 18411700946637870123
12107183 9 17834677093709127473
12166972 35 17561367283588430216
12236239 1 17632580461043249215
12403259 327 16734371906201072432
128620 24 15985109621727331109
13009979 54 16915397506558693626
13140716 1 18194391419935584450
13167823 11 18342454850876813535
13533116 47 18334573521501060547
13583140 156 18338524135277505923
14022347 108 15864074234573901141
15375358 24 17676213480670030242
17349148 13 17132116818638398015
17492 89 18413389817794545063
18222031 100 18200878349350607038
18681886 176 17632574981113528334
200 152 18060139842918601047
20645477 70 18336548209872093678
20715895 44 17770503041419950401
20832881 197 17897442783494676731
21267235 1 18342748433213077967
22393880 68 18342178907306140863
23402539 116 17530678823298785927
23557571 272 14045750296197199531
23559900 14 18114464560273031884
3004659 81 17918273151800368575
351380 180 18409727361615029037
3545911 37 18335422387532456101
4073 2 18114749334095966227
4214541 1 18411981330577044533
474 4 18190741027729587380
495365 180 18337103579176082256
5104073 3 18411702080614848699
633830 44 17458061552320448863
67856867 119 18342447171121502817
7615 1 17631468807632585577
9709674 26 18333736831617007603
9981440 41 17469043714845845497
9999458 23 18336827597863431188

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
11.48
2.54
1.31
6.44
0.48
-0.95
-0.15
2.73
-2.93
-0.7
0.02
-0.14
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.777

> <PUBCHEM_SHAPE_VOLUME>
238.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$