51084367
  -OEChem-06192423243D

 40 42  0     1  0  0  0  0  0999 V2000
    3.8570    1.1267    1.4467 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5595    1.4711   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -1.7794   -0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466    0.8673    0.7404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -0.6206    0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -0.3900   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -0.5220   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -1.5875    0.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7755   -0.9407    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    0.2685    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -1.0006   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637    0.6735   -1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -0.2879    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    0.3119    1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    1.0107   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -2.6970    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -0.8084   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    0.2591   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    0.6893   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    1.7450   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158    0.1296   -2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    2.0814    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935   -1.4447   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.6036   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -2.0702   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -1.5293   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943    0.4757   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358    1.5652   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -0.2348    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    0.8145    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    1.2092    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -2.2990    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -3.4405    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -3.2147    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    0.2035    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629    2.2371   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -0.8898   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    0.1080   -2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    0.7297   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    2.8422    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51084367

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
38
26
59
14
28
25
61
42
32
56
41
37
35
9
5
13
39
55
40
4
49
48
21
20
17
31
16
30
12
54
33
22
36
18
53
60
23
8
24
10
29
52
2
44
50
34
57
46
43
47
3
6
15
27
51
19
45
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.12
11 -0.15
12 0.06
13 -0.15
14 -0.15
15 0.57
17 0.71
18 -0.05
19 -0.18
2 -0.57
20 -0.15
21 0.18
22 -0.11
26 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
35 0.37
36 0.15
4 -0.55
40 0.15
5 -0.73
6 -0.14
7 0.14
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 1 18 19 20 22 rings
6 4 6 7 10 12 15 rings
6 6 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
030B7C4F00000001

> <PUBCHEM_MMFF94_ENERGY>
46.3473

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15864078675913132501
10319926 262 14779540128537738955
10498660 4 18340771532971038192
105312 117 18188209904886501266
10670039 82 18115037303427355804
10692045 39 17023729131694695970
10928967 22 11600007630815782452
11089746 13 18343301470809085240
11128504 68 17489869340641777921
12403259 118 16950850318129032334
12403259 415 18114476607825323362
12422481 6 12180111035108261835
12633257 1 15213307434235408535
12670546 177 17132116840055289840
12892183 10 13551180087588321438
12969540 114 18334852818517635775
13551218 46 11891327647483910649
13631057 29 18191298480932439235
13690498 29 16915642887014936415
13955234 65 17896595072936247459
1420 369 9583523122410847476
14251764 30 9871483036198941824
14341114 176 13984659257236731380
14366163 111 18130782348021646195
14528608 73 17918270974088419028
14681490 219 17989204845647358329
14848178 96 18340772636936064136
15183329 4 17060625485984433692
15188451 53 11314031279681745141
15238133 3 17168144585646270364
15475509 8 15698002912589903793
15475509 84 15213838469141526484
15575132 122 18200593593203608773
16994733 274 18114738232354994845
17870717 6 15267341830035209125
17959699 21 18271804592777374881
17980427 23 16226339208739579487
1813 80 9799695926137008138
18222031 100 11167941376826976626
18335252 98 18343587378277091015
19377110 9 16226050028569908235
193927 3 10807937093395584982
19784866 240 10663817494815434763
19784866 34 18335132090276571291
20871999 31 16200155399842866707
21033648 29 18040719207834408384
21307412 95 14117793635777249269
21637258 2 10663815261374535437
21792934 111 13912877555335364053
221357 26 17418098702423489712
2215653 11 13901898991397351589
23016692 55 13183024024948429697
23559900 14 15697701684615577851
2767999 5 18187639223786147380
2838139 119 18335973203607582876
29717793 49 16702308927611799188
3004659 81 16415483705914250758
312425 54 12468351349556334028
3472631 163 18341330080192740436
34797466 226 17274823601022887645
351380 3 10015869786229411028
4259306 186 13614244784422570364
465052 167 10519694631390700673
474 4 18410014359803378058
495365 180 17967812700378131122
543368 44 18272083916423966789
57724786 102 17458345256374682172
5924683 9 15357984533151496283
59682541 52 17418104187307379236
633830 44 18340497655322391474
7918774 8 11599728414790993284
7970288 3 10663827377293356404
960060 61 16128654154504187942

> <PUBCHEM_SHAPE_MULTIPOLES>
434.9
14.97
1.95
1.79
1.62
0.7
-0.28
-10.92
-4.24
-1.19
0.48
-0.42
-0.07
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
923.552

> <PUBCHEM_SHAPE_VOLUME>
243.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
