70011193
  -OEChem-04262407343D

 63 68  0     0  0  0  0  0  0999 V2000
    1.9941   -1.4362    2.7024 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611   -1.2354   -0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -1.5036   -0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.3595    1.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    1.5090    1.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -3.1168    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9084   -4.4221    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9444   -4.2164    1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328   -1.9041    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.5305   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    1.3623   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    0.7675   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    0.0473   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    2.7323   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    2.7967    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    0.6352    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614   -0.3880   -2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    1.1346    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    0.9101   -2.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    0.3324   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    3.9273   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    4.0013    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    0.5536    1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.7821    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873    5.1396   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    5.1737    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -0.7200    1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    1.2910    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342   -0.5190    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -1.2562    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    0.7546   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -1.0760   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -1.8269   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8686   -0.8621    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -2.3641   -2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9921   -1.3992   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -2.1502   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451   -2.8950    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385   -4.4594   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6482   -5.0824   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7077   -4.7399    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -4.1147    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -2.2033    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -1.2249    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   -0.0174    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296    0.4366    2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    2.0089    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6476   -0.8366   -3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    1.4633   -2.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    0.4420   -4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    3.9210   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    4.0455    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    6.0645   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    6.1263    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    2.2876    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.2507    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975    1.3433   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -2.4685   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -2.0032   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.2791    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642   -2.9488   -3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803   -1.2328   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -2.5683   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 24  1  0  0  0  0
  3 58  1  0  0  0  0
  4 24  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  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 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 59  1  0  0  0  0
 34 36  2  0  0  0  0
 34 60  1  0  0  0  0
 35 37  2  0  0  0  0
 35 61  1  0  0  0  0
 36 37  1  0  0  0  0
 36 62  1  0  0  0  0
 37 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70011193

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
13
28
76
34
20
81
87
30
51
71
67
78
61
11
86
26
24
79
74
72
80
27
44
45
65
17
54
53
70
73
92
15
60
63
14
75
93
2
68
84
69
91
29
82
50
16
57
5
18
62
7
19
41
77
47
38
9
12
85
22
48
88
6
32
49
8
36
40
25
4
55
21
46
58
3
64
94
52
42
10
89
31
83
90
39
33
23
43
37
35
59
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.19
10 0.08
11 -0.05
12 0.05
13 -0.15
15 -0.15
16 -0.24
17 -0.15
18 0.4
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.14
24 0.81
25 -0.15
26 -0.15
27 0.19
28 -0.15
3 -0.65
30 -0.15
31 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.1
39 0.1
4 -0.57
40 0.1
41 0.1
42 0.1
45 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 0.5
59 0.15
6 -0.19
60 0.15
61 0.15
62 0.15
63 0.15
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 24 anion
5 5 11 14 15 16 rings
6 10 12 13 17 19 20 rings
6 14 15 21 22 25 26 rings
6 23 27 28 29 30 31 rings
6 32 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042C493900000001

> <PUBCHEM_MMFF94_ENERGY>
116.892

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.897

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18130209520377226330
10305334 12 13973966510909659183
10462674 369 17896021278390031659
11135609 127 9005410861495022971
11227688 84 18339625799022066479
11607047 141 18122920982672354723
117089 54 18341057401494194407
12422481 6 17275103929623047725
12788726 201 18262789666702245976
1361 87 18336252505905452215
13690498 29 18129938967248953132
13782708 43 17917142789944952542
14068700 675 18187370938922814060
14856354 85 18410012114168484959
14955137 171 18339642356162280655
15064986 266 18272660026246678528
15324884 4 18055039238526990185
15444296 121 18340214012405282121
19246450 95 15410069369849350603
20505436 4 17686069288264573496
20775438 99 17623533821130573574
21365058 113 18337107973149581469
21716022 299 18189911982998812908
22122407 14 14418431962019561542
22393880 68 18127403450838965384
22440779 20 17703505498170705401
2260408 40 17915173748870644657
23569943 247 17203323369260607847
24771750 20 17468480764481279924
255183 451 18267585882979084515
4756326 101 11959458813112802603
484985 159 16772668802318305232
999808 66 18131918160618614831

> <PUBCHEM_SHAPE_MULTIPOLES>
731.58
18.13
5.84
2.41
20.82
5.28
-0.96
-27.43
-7.85
-7.74
1.37
-0.77
-0.9
4.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1634.276

> <PUBCHEM_SHAPE_VOLUME>
391.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$