70148793
  -OEChem-04262408483D

 64 67  0     1  0  0  0  0  0999 V2000
    3.6912    1.1035   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    2.3088   -1.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   -2.9759   -0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614   -0.0029    1.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -2.8972    0.8380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -1.2259   -0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -3.0443    0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -0.9481   -1.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    0.8818   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    0.3625    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    0.3037   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.5472   -0.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4811    0.5977    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    0.5404   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    1.0893   -2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.4213   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    1.0276   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -0.8955    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -1.6317    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    0.3152   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -1.0084   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -1.7755   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    3.3435   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -3.5346    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579   -1.2961   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990   -0.9660   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -1.8321   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6991    0.5053    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7314    1.0250    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6672    1.3455   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317    2.3851    1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    2.7055    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6998    3.2253    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    1.9750   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862   -0.7114    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    0.8609    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    0.7701   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -0.7733   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -0.5454   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869    0.1541    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    1.6726    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    1.6126   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921    0.0553   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4540    0.1893    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    2.1682   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.9460   -2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    0.5952   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -1.3585    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    0.8302   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -0.2730   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    3.2371    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    3.3259    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    4.3050   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -4.5537    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332   -2.3665   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196   -0.7461   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7309   -1.3010   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -1.5332    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -0.0154   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725    0.3815    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4250    0.9527   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783    2.7898    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4210    3.3600   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    4.2843    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 27  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 44  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  2  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  6 50  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 30 61  1  0  0  0  0
 31 33  2  0  0  0  0
 31 62  1  0  0  0  0
 32 33  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70148793

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
25
99
33
114
24
91
60
4
109
18
8
104
59
20
44
19
100
85
61
62
105
106
68
56
70
38
107
97
88
57
50
29
65
84
93
34
92
69
80
112
66
63
30
111
113
41
37
102
9
110
53
72
31
73
75
27
21
90
96
11
23
79
108
28
45
13
48
89
42
10
95
54
83
32
17
87
76
39
14
47
12
101
49
46
36
26
98
55
86
71
78
43
7
5
51
22
15
74
16
52
64
82
103
40
67
81
2
94
3
77
35
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
12 0.28
13 0.27
14 0.27
16 0.08
17 0.08
18 -0.15
19 0.31
2 -0.36
20 -0.15
22 0.43
23 0.28
24 0.47
25 0.3
26 0.14
27 0.69
28 -0.14
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.9
44 0.36
48 0.15
49 0.15
5 -0.62
50 0.37
54 0.15
59 0.37
6 -0.55
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.62
8 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 6 donor
1 8 donor
3 5 7 24 cation
6 16 17 18 19 20 21 rings
6 28 29 30 31 32 33 rings
6 4 9 10 11 13 14 rings
6 5 7 19 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
7

> <PUBCHEM_CONFORMER_ID>
042E62B900000001

> <PUBCHEM_MMFF94_ENERGY>
95.2092

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.982

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 18268144255078747433
10670039 82 18272929436918600605
10674148 151 18411136957603024074
10906281 52 18260555536753898170
10951579 204 18128558006124646500
11135926 11 18334005073894379815
11136131 41 18044656404207420435
11456790 92 18334573568840517040
11475781 23 18060427902027572212
12144603 126 18113903801876668428
13914758 101 18202846569574095562
14294032 229 18262238811641396676
14400156 260 18262807237503072488
14849402 71 18261393377493435949
15183329 4 18260261988597303294
15289351 153 18342731888682588178
15439362 3 18271529693596951199
15475509 8 18411992351410235846
16112460 7 18335701611825250699
20982279 24 15430876485201641456
21223535 225 18201715159197962005
21298829 104 18410856555344835283
21424621 283 18341612641669602362
21756936 100 18344143705490954695
21774942 28 18202567254675686736
21781055 127 18335994091035350084
21795232 338 13407088045107015920
23522609 53 17677914476645080188
23559900 14 18046902956245899764
24893992 56 18336263561447112611
3004659 81 17822848814791734814
335352 9 18188766275324636806
397830 11 12829496998886860367
4093350 32 17917430900430260926
445580 204 18343584040759928315
44802255 64 17060335237096459167
5047190 69 18131627889549057809
508180 173 18201443609700541545
5385378 56 18260545589425102458
5758199 1 18409166597509726619
6201320 215 17846215505927713817
6371380 46 18411419552922945752

> <PUBCHEM_SHAPE_MULTIPOLES>
636.61
25.88
3.64
1.36
5.01
0.77
0.04
-16.06
-3.87
-5.87
-0.7
1.43
-0.34
-2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1357.409

> <PUBCHEM_SHAPE_VOLUME>
349.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$