60335635
  -OEChem-05082410043D

 44 44  0     0  0  0  0  0  0999 V2000
   -2.1260    3.1713   -0.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.2122    1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -2.4018   -1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.4742    0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    0.1416    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797   -0.8583   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -2.2845    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404    2.0344   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    2.3072    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -2.7746    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    1.1319   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    0.8762   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    1.6579   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.4086   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    1.4207    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    0.6805    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -1.1487   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -0.6042   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -3.1314    1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    0.4003    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -2.8963   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    0.1595    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944   -0.1560    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -0.8452   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -0.5595   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -2.9536   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -2.3173    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431    2.4194    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    3.2992   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979    1.8119   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -2.8483    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    0.0696   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.7316   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -0.8003   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    2.4210    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -1.2288   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -3.4815    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -3.0797    2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358    0.9793    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    0.1833    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.5091    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -3.9073   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -2.3021   -2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -2.9869   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 19  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60335635

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.29
11 -0.14
12 0.03
13 -0.18
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
19 -0.3
2 -0.36
20 0.28
21 0.28
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
5 0.3
7 0.14
8 0.62
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0398A61300000002

> <PUBCHEM_MMFF94_ENERGY>
67.2908

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988348317615027553
10616163 171 18411704322007593023
11370993 144 17988095378558871377
11488393 25 17416709972351847046
11552529 35 17703788154568909071
11828532 37 17028537554064031523
12553582 1 18191891095939215167
12839892 36 18340758321588429386
12990986 174 18116436027872085323
13402501 40 18412545435644793435
13533116 47 17630883812118864201
13583140 156 17703501160327608153
13911882 115 18201165420616593030
15099037 37 18408599292369867696
15352361 1 18192150610727347611
17913733 40 17560796650397601546
17980427 23 17968381242552876340
19141452 34 18410296878911413197
20403669 9 18262804102583660867
20645477 70 17488172687137531500
20693207 138 18126863606986391638
21673915 165 18342173388294238207
221490 88 18271812259610632926
22182313 1 18201727245552320726
23402539 116 18114172043014738688
23557571 272 18410575110580797033
23559900 14 18341613651319291180
4073 2 18410012122426149240
445580 42 17676492804021139755
474229 33 18342451591059575292
5104073 3 18271520914682732978
602551 16 18260829306437330632
9709674 26 18411986840629785999

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
11.07
3.84
1.25
5.74
1.48
-0.11
-0.52
-3.46
-4.35
0.24
0.31
1.04
2.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.941

> <PUBCHEM_SHAPE_VOLUME>
240.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$