21230581
  -OEChem-04192420443D

 43 45  0     0  0  0  0  0  0999 V2000
   -3.9293    2.3336   -2.2473 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -0.1130    1.0849 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -0.6805    1.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    0.0236    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.2045   -1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    3.7039    0.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    2.0525    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.3345    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    0.7010    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    1.0102    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    2.4190   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    1.7432   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    2.7643    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -1.5109    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -1.1426   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8356   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    2.2191    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.7945    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -2.8381    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -2.1397   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646   -1.1266   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -3.8053   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -3.4628   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -3.0385    2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446   -1.7429   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    3.0505    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.7372    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    3.2329   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    3.8380    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -1.9444    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -1.6077    2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -3.1128    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -1.8832   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -1.8583   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -0.8577   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -4.8386   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -4.2287   -2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -2.9143    3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -3.2282    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -3.9124    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5156   -2.6341   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082   -1.0248   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771   -2.0210    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 26  3  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21230581

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
32
56
36
13
60
61
73
17
16
66
53
70
8
68
59
54
38
27
65
64
10
63
22
62
33
30
48
75
72
5
19
52
55
43
15
44
31
21
18
6
58
9
4
42
34
2
12
26
47
67
45
7
3
49
39
41
37
11
40
29
57
28
71
50
35
23
69
24
51
46
25
14
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.15
11 -0.15
12 0.08
13 -0.18
14 0.04
15 0.23
16 0.33
17 0.11
18 0.28
19 -0.15
2 -0.08
20 -0.15
21 0.28
22 -0.15
23 -0.15
26 0.49
27 0.15
28 0.15
29 0.15
3 -0.36
32 0.15
33 0.15
36 0.15
37 0.15
4 -0.36
5 -0.57
6 -0.56
7 0.03
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 5 14 15 16 rings
6 14 15 19 20 22 23 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0143F3F500000001

> <PUBCHEM_MMFF94_ENERGY>
78.6297

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.674

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18114462352881582979
10906281 52 18043540614748771333
11828532 37 16159334060153708595
12363563 72 17910399385698448574
12553582 1 17838919043923557254
12788726 201 16610534590269519340
128993 33 10738157678923907698
13383661 66 17124259940369849366
1361 2 18197492038162375031
13911987 19 18051982707649798748
14114206 34 17399537631896661750
14251757 17 18193824969373028573
14659021 117 17260468068300702686
19930381 70 18341610395850274847
20775438 99 18265881627230379343
21133410 32 16665765589396064786
21285901 2 18114735053698757965
22907989 373 17097810930976757975
23559900 14 18267573629242457080
238 59 18412268367025070570
613672 6 17910099227361156574
81228 2 17262167922146422448
9709674 26 18335422352529165451

> <PUBCHEM_SHAPE_MULTIPOLES>
529.15
8.41
5.1
1.97
5.65
0.24
-0.01
-1.77
2.83
-3.92
0.1
0.96
-1.36
3.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.845

> <PUBCHEM_SHAPE_VOLUME>
303.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$