1515580
  -OEChem-04192414073D

 43 45  0     0  0  0  0  0  0999 V2000
    2.2736    1.9844    0.2301 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    2.8156   -1.4382 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -2.1044   -0.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.9105    0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.8909    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    0.5004    0.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    1.1241   -0.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273   -0.1875   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -1.0009    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    1.1078    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -0.1344    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    2.0280    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.2403    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -0.5754    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    0.4734    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -1.9471   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    1.4326   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -3.4434   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    0.0328    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    0.0546    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248   -1.1413    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.2712    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196   -1.1196    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2818    1.2927    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.0975    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843    0.0655   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064   -0.7993    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668   -1.7884   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346   -1.4898    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    1.6425    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    0.8528    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    2.8154    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    2.5145   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -0.3978    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    1.7938   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465   -3.4014   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -4.0389   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -3.8940    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112   -2.0970    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    2.2263    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8774   -2.0503    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8108    2.2405    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0840    0.1145    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1515580

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
11 -0.18
12 0.18
13 -0.14
14 -0.09
15 0.1
16 0.81
17 0.5
18 0.28
19 0.54
2 -0.38
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.43
34 0.37
35 0.37
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.49
7 -0.49
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 11 13 14 15 rings
6 20 21 22 23 24 25 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0017203C00000001

> <PUBCHEM_MMFF94_ENERGY>
74.3205

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335412522409867528
10165383 225 18342455976406203744
10411042 1 17836368151769170110
10835480 77 18337666409382511933
10906281 52 17969242125449519733
11421498 54 16845300384459910802
11719270 70 18342453725310603506
11963148 33 18187358848469589570
12236239 1 17775566446677869165
12516196 113 18410012147938009545
12596602 18 17703794725726499513
12838862 33 18340469136723461688
13383665 225 17969804985425257556
13402501 40 18335139795294626993
14117953 113 18408606954649540285
14251764 18 18413392051514531753
1454969 45 18408886269204855780
14790565 3 18339645645828174228
14840074 17 18412259558231237277
15927050 60 17691129657440147620
1813 80 17240490182773679669
18681886 176 18341889740042938136
21033650 10 15937539117997190709
21197605 99 18339647866331885235
21267235 1 18408047303241648484
21344244 181 17632029572134047086
21521721 280 18272089439635865424
21623969 137 18411420609125937695
22079108 93 18060131072753865680
22224240 67 18271519883732377768
22956985 138 17607511442103256714
23557571 272 17458908128285709765
23559900 14 18338793520280338569
239999 70 18201445748689219406
3004659 81 17676207982953843764
3178227 256 18411987991612378424
335352 9 18413392047325007774
33824 294 18411138021900630810
350125 39 18411136935722512204
4073 2 18187370969151355939
4093350 32 17131836443774825318
4340502 62 18201720665150499028
4461854 278 18198639915655176927
5104073 3 18265884770945382928
5486654 2 18342462577512325204
5758199 1 18272370905859123976
58260988 647 16557648339325432894
59755656 215 18336268963935449358

> <PUBCHEM_SHAPE_MULTIPOLES>
494.62
16.8
2.97
0.85
13.22
1.44
-0.18
-2.2
3.61
-1.48
-0.92
-0.04
-0.14
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.114

> <PUBCHEM_SHAPE_VOLUME>
280.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$