68195458
  -OEChem-04232417363D

 50 52  0     1  0  0  0  0  0999 V2000
    3.1700    2.8301   -0.7263 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -1.9375    0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    0.0245   -1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    2.6809    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618   -1.4731   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -0.5508   -1.5322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    0.9583    0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -2.2053    0.2394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8224   -3.6433    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -3.7716    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -2.9627    1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -1.9475   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    0.3307   -1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.7500   -1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    2.0575    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    2.0844    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    3.1327    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    1.3711    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    0.6401    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    4.5425    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -0.7103   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    1.2803    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -1.4203   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    0.5704    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -0.7798   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344   -2.8513   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.5360    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -4.3416   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -3.8418    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -3.3054    2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -4.8048    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -2.5062    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -3.5788    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -2.4528   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -2.3044   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -0.1986   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    1.8529   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    2.0489   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    2.6133    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    1.0340    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    4.7079    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    4.8693    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    5.1749    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -1.2297   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    2.3305    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -2.4659   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219    1.0740    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470   -3.2458   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -3.4285    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -2.9791   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68195458

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
55
51
88
39
68
76
25
74
7
33
1
21
52
75
91
9
67
6
42
14
27
20
29
58
11
84
15
61
69
23
65
24
43
82
85
77
83
35
32
34
60
17
64
47
4
56
49
45
40
37
89
62
18
48
57
28
5
46
8
54
19
78
36
73
3
16
12
38
10
90
87
70
66
41
44
79
63
13
26
59
71
31
72
53
30
81
86
22
80
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.46
11 0.28
12 0.3
13 0.57
14 0.29
15 0.41
16 0.05
17 -0.04
18 0.43
19 0.05
2 -0.56
20 0.18
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 0.28
3 -0.57
36 0.37
4 -0.28
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.36
6 -0.73
7 -0.57
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
5 2 8 9 10 11 rings
5 4 7 16 17 18 rings
6 19 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0410948200000002

> <PUBCHEM_MMFF94_ENERGY>
50.4282

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
11186622 123 18125998510848935127
114674 6 18125159591707537137
11552529 35 17472405566215919578
11578080 2 17896304823414957164
12553582 1 18200324199520839757
12788726 201 18124612885162141353
13004483 165 17176578659763617698
13083527 12 18337943507391428288
14068700 675 18336540504895845970
14100547 121 16605178877636304434
14863182 85 18263911289254464472
15003188 105 18339639048478845887
15324115 91 17968382345979552487
17138139 8 18339094769175320606
18681886 176 18131075943765728182
19026451 147 18409726257471317634
19319366 153 18263364870313998366
20567600 347 18263923422304758594
20600515 1 17839732669543249320
20775530 9 17898854547961660418
21421861 104 18267317442906617616
21452121 199 18340201895447828680
23366157 5 18337391668761358453
23419403 2 17901915627288475900
23557571 272 17485080791762718722
23559900 14 17915472592188282183
404807 78 17172658213495335083
4058900 60 18119542173748198156
444735 86 17769080586853649183
460360 51 18337110060614470177
463206 1 18410014359540114787
474144 1 18334298634693121198
5265222 85 15602323053800732190
6823239 73 17561092392664559542
9709674 26 18056201521433450389

> <PUBCHEM_SHAPE_MULTIPOLES>
505.48
9.71
5.58
1.64
14.55
0.18
-0.33
7.1
-2.36
-4.44
3.06
-2.11
0.23
-2.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.094

> <PUBCHEM_SHAPE_VOLUME>
291

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$