16632617
  -OEChem-05112405453D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.8984    0.3464    2.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    0.0087   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -2.2043   -1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.5539   -0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -1.0334    0.4685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.8908   -0.5954 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -0.7395    0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -1.3961    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.1287    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -0.2089    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.4711   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.3985    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    0.5637    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138    0.6456    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -0.0631    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408    1.3344    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6925   -0.5473    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.0874   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049    1.1061   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589    0.1190    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    1.7535   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2984    0.2939   -1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830    1.2693   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -1.3986    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -2.3909    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -1.0171   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    1.1292    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -1.5691    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0612    1.9290    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -1.4427    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    1.5227   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9153    1.4857   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263   -0.2579    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    2.6495   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207   -0.1456   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912    1.7880   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16632617

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
21
19
12
16
36
8
45
44
9
10
29
13
38
26
14
7
15
32
11
31
37
24
33
40
28
22
35
43
20
23
2
27
42
6
39
41
4
18
30
3
17
34
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.62
11 0.69
12 0.57
13 -0.11
14 0.09
15 0.12
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 -0.01
23 -0.15
26 0.37
27 0.15
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.42
6 -0.54
7 -0.55
8 0.36
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
5 2 14 16 19 22 rings
5 5 6 9 10 11 rings
6 15 17 18 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00FDCB2900000001

> <PUBCHEM_MMFF94_ENERGY>
52.3739

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15719395053326701812
106641 1 14273746157056987301
11089746 13 18341611533963704616
12236239 1 18411134740661791186
12516196 113 10231754483406508374
12760667 363 10231756686856424797
12954195 1 15051741846245503771
13167372 99 18187927236093563432
13288520 33 12463570678036931971
13533116 47 17274262738998890590
13540713 4 16986290932357150747
13668630 136 12247690361747965164
13673619 4 12175622871393081794
13685833 64 12031788067477523512
13968360 50 18201717306196729151
14123256 10 17275384300808896149
14251764 18 12252193969442576187
14767858 380 17846774101174140853
15183329 4 18059858363335985544
15348495 7 15575009415149456056
15716309 27 9943806690401472537
17134984 74 14548736201476277348
17492 89 10590952812373301004
18335252 114 18335130982064258796
19784866 240 12031790279195783627
200 152 11383838151599907322
20157964 124 18334014960951377442
20281389 69 17458343026664397052
21033648 29 17459186447363602320
21150785 3 18342735235047544031
21267235 1 9799699203792835232
21304253 13 14923948946295331191
21637258 2 10591760957033525869
22122407 14 18041294226298531936
22224240 67 16008749117466341555
23035841 295 9295286140383371077
23402539 116 17275100626307770073
23559900 14 16630233805538043098
2767999 5 18411418405823850960
2838139 119 18333730213109607405
300161 21 18343302600549046930
33382 64 11527952244279683364
3472631 163 18341336681958336228
351380 3 9223230728368145096
397830 11 16878525529801720513
4340502 62 15791449310005963210
465052 167 10591754407213934297
484989 97 17844237639961766247
5104073 3 17386565916320244776
5207 217 18060137648206305859
5385378 56 15574704764840245648
56616090 284 15841554084864310931
5718773 13 13470144938851286660
58902169 19 18341607144369887956
59755656 215 15841554063405247332
59755656 520 18408878547065329615
999808 66 13398626195562694885

> <PUBCHEM_SHAPE_MULTIPOLES>
434.91
19.5
1.54
1.31
3.01
0.08
0.09
11.19
-2.27
0.95
-0.37
-1.29
-0.27
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.869

> <PUBCHEM_SHAPE_VOLUME>
236.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$