6143
  -OEChem-10171906193D

 29 29  0     0  0  0  0  0  0999 V2000
    1.5730    0.2595    0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -0.2718   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -0.5717    0.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544   -0.8776   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    0.1122   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -1.4442    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -2.0328   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -0.2822    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.4334   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.6443    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    2.3600   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    1.9654    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.2063   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -1.0881   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -0.3742   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -2.0358    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -2.0925    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -0.6357    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.6478   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -2.6875   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -2.6472   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -1.3079    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241    1.7579   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    3.3887   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.6924    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -0.4722    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339   -0.4271   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364   -1.1431   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -2.0846    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6143

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
29
43
52
14
36
67
64
41
20
30
35
19
62
25
63
26
10
57
71
53
13
56
42
9
54
49
12
48
44
8
3
47
4
61
60
46
69
27
45
55
7
28
16
24
70
15
59
5
66
21
68
6
22
58
40
39
37
38
33
23
34
18
11
17
2
51
50
32
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 0.78
14 0.3
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
3 -0.73
4 0.14
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
3 4 6 7 hydrophobe
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000017FF00000001

> <PUBCHEM_MMFF94_ENERGY>
34.204

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18335974290455556269
11543360 7 15213020496065734674
11769659 78 17987231308395599199
12032990 46 18336267924220950651
12138202 97 18121205498664684341
12532896 13 17409377173896211568
12553582 1 18335692879845852443
13024252 1 16588599603867706889
13296908 3 18343575244508637576
16945 1 18263914454540080193
18186145 218 16660361510712985724
19141452 34 18060420235716936767
19766037 51 17968947525390031539
20279233 1 17775002349604105262
20281407 28 18272650151562964082
20281475 54 18201721798842607934
20361792 2 18337107985817679079
20645476 183 17459467745835008765
20645477 70 17903621227732554511
20711985 344 18189598502378771185
20871998 184 18342176626873470861
20871998 22 18265613367508445953
20871999 31 18187354403393838821
21061003 4 17346594166812626184
21713013 43 16805884129802908251
22213442 358 18412539942233857356
23402539 116 18113335285054436558
23557571 272 18341616962812981300
23559900 14 18196925583947935986
2748010 2 18191567830794038477
3071541 250 18188780581401789429
58051976 100 18261958427559082678
7364860 26 17910673494806662049
81228 2 18335976476768502697
83771 10 18341615948815324259

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.88
2.16
1.02
7.26
0.8
-0.02
-4.93
-0.07
-1.55
-0.36
-0.36
-0.33
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.902

> <PUBCHEM_SHAPE_VOLUME>
157.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$