60927606
  -OEChem-04182414273D

 36 37  0     0  0  0  0  0  0999 V2000
    2.1249   -1.6536    1.1136 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    2.6907   -0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.6934    0.1770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -2.2589   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.9242    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398   -0.0482    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.0191   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.5499   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    2.1623   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -0.3576   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    0.2175    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.8868    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -0.8668    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.4278   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    1.4556   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290    1.3776    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    0.0009    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -2.6111   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -4.0170   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -4.5925   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -0.2101    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    2.9747   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -1.0599   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -0.5257    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    2.9623    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    3.3918   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    1.6628   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    2.0530    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564   -0.3835    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -2.1217   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -2.6204   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275   -2.6285    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -2.8889   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -4.6132    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -4.0515   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -5.6226   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60927606

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.33
10 -0.15
11 -0.15
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.37
19 -0.29
2 -0.57
20 -0.3
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
4 -0.9
5 0.12
6 0.1
7 0.09
8 0.54
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 20 hydrophobe
1 3 donor
1 4 cation
1 4 donor
6 5 6 9 11 14 15 rings
6 7 10 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03A1AE7600000001

> <PUBCHEM_MMFF94_ENERGY>
69.2582

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18337391638285072427
11578080 2 16734941229885422270
12107183 9 17550114658489199289
12553582 1 17834392315802865278
12788726 201 15739951879144768500
12839892 36 18338499894634893090
13533116 47 18129655289154180681
138480 1 17979074886196258814
14178342 30 18123739873404681472
14790565 3 18338240491369126284
14863182 85 18335149678420479244
15196674 1 18335982055561462672
15422964 175 17834946478474381214
17138139 8 17484208084578893311
1813 80 17095815330178229365
18681886 176 18335699503297462856
19591789 44 18339360876563756414
19930381 70 18122062001444123171
20645477 70 18334851684720089929
21267235 1 18335147513419715561
21421861 104 18189335658553199920
21673915 165 18410854407861187299
2255824 54 18334861640686858460
23559900 14 18267579100708629528
314173 41 17908430151504163710
3421961 26 18123749747260116506
4280585 95 17833831569600553662
5104073 3 18408601491451633664
6433294 58 18195248819192427551
6438718 38 17484805158015793406
7097593 13 18196655090353476513
7364860 26 18338517422391055392
8272917 22 18338802216908071897
9709674 26 18334580105374500819

> <PUBCHEM_SHAPE_MULTIPOLES>
399.61
8.88
4.73
0.79
5.63
6.45
0.07
-2.92
0.84
-3.02
-1.24
-0.28
0.16
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.537

> <PUBCHEM_SHAPE_VOLUME>
227.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$