70011194
  -OEChem-05062415143D

 63 68  0     1  0  0  0  0  0999 V2000
    4.4594   -2.2532    4.1082 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920   -0.3699    1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -0.6932   -2.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -1.7998   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    0.9952   -0.3491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128   -2.6925    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -4.1157    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -3.4735    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153   -1.5954    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    0.1770   -0.6025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3214    0.5544    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    1.6376   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    2.2949    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.5892   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    2.7243    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    1.5679   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    0.6212    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -0.4793    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -0.7590   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266    1.4343   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    3.1150    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    4.0361    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    2.4476   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    2.3806   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -0.7168   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    4.4119    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    4.8675    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -0.6204    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.9374    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -0.2473   -3.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -2.1242   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775   -1.2190    2.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -1.5363    2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.1010   -4.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -2.9778   -2.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -1.6771    2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -2.4662   -4.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0579   -2.4858    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224   -4.8636    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -4.3122    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717   -3.2392   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7623   -3.7888    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -1.4867    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -1.8579    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    0.8887   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.0276    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1108    1.3865   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    2.7736    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    4.4082    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302    3.1892   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886    3.0646   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    5.0742    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    5.8799    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913   -0.2691    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -0.8376    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    0.8150   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -2.5775   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480   -1.3292    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.8902    3.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -0.7025   -5.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -4.0413   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -3.1309   -4.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -1.5976   -2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 25  1  0  0  0  0
  3 63  1  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 45  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 25  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 46  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  2  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 32  1  0  0  0  0
 28 54  1  0  0  0  0
 29 33  2  0  0  0  0
 29 55  1  0  0  0  0
 30 34  1  0  0  0  0
 30 56  1  0  0  0  0
 31 35  2  0  0  0  0
 31 57  1  0  0  0  0
 32 36  2  0  0  0  0
 32 58  1  0  0  0  0
 33 36  1  0  0  0  0
 33 59  1  0  0  0  0
 34 37  2  0  0  0  0
 34 60  1  0  0  0  0
 35 37  1  0  0  0  0
 35 61  1  0  0  0  0
 37 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70011194

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 -0.19
10 0.54
11 0.08
12 -0.05
13 -0.15
14 -0.24
16 0.05
17 -0.15
18 -0.14
19 -0.14
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.81
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.19
37 -0.15
38 0.1
39 0.1
4 -0.57
40 0.1
41 0.1
42 0.1
46 0.15
47 0.15
48 0.15
49 0.15
5 0.05
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.19
60 0.15
61 0.15
62 0.15
63 0.5
7 -0.2
8 -0.2
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 25 anion
5 5 12 13 14 15 rings
6 11 16 17 20 23 24 rings
6 13 15 21 22 26 27 rings
6 18 28 29 32 33 36 rings
6 19 30 31 34 35 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042C493A00000001

> <PUBCHEM_MMFF94_ENERGY>
122.8159

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.897

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18047211896868913115
10305334 12 15820683898164907122
10928967 22 17969807305081883659
11049842 53 16888932094078884077
11578080 2 16556203494303787321
12202916 173 17981574153736129821
12623949 98 17910702039744562031
131258 38 17750215032846646946
14856354 85 17687440405782930322
14955137 171 18343587343521499432
15320294 125 17389649801158660659
15324884 4 17701826488101414021
15420108 30 17266947979700914919
17809404 112 17988353764012970775
19611394 137 18410855443602401498
21033648 29 17345456103537588441
21703447 108 18117265072682306881
22182313 1 17627499441850233844
2260408 40 17274002210039183427
24893989 43 17256840182683510563
25222932 49 18335420235405940866
25223398 141 17458891645224387061
469060 322 17268297879665013972
484985 159 15875013031752728218
613672 6 18270960138030605829
6823239 73 18270421415766148863
9658208 31 16905815090718822904

> <PUBCHEM_SHAPE_MULTIPOLES>
731.58
10.5
5.59
3.71
14.3
4.18
1.18
-8.99
-6.61
1.75
-1
-5.76
-4.69
2.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1636.473

> <PUBCHEM_SHAPE_VOLUME>
390.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$