72677957
  -OEChem-04192417133D

 68 72  0     1  0  0  0  0  0999 V2000
    2.1485    3.5065   -2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    1.9290   -1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -0.4665    2.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -2.5780   -2.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.4720    0.4706 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -1.1409   -1.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    0.1697    0.7586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    1.5310    1.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    0.1152    0.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.8745   -0.9318 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7812    1.9534   -1.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4559    0.4098    0.8345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0674    1.7328    0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4965   -0.3761   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -0.8194    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    3.3615   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    1.7383   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907    0.0247    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -1.5814    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -2.2390   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -0.2432    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -1.6690    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    0.5690    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -2.7166    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -3.0445   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622   -1.5417   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478   -0.0932   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    1.5132    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    0.1090    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2858   -1.2230    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830    0.6003   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7394   -1.0366    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7371    0.1593   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.2403   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    1.8203   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    0.3513    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    2.5369    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -0.1269   -2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -1.0696   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    3.5364   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    4.1154   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -1.3600    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657   -0.1445    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    0.4999   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    1.3916    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.3505    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4068   -2.0713    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    0.4801    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    1.6332    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -3.2956    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    4.4073   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -3.8956   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -1.7599   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967   -2.2503   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1361   -0.0318   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6102    0.4075   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860    2.2120    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507    1.8904    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -0.5274    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -0.3174   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003   -1.5759    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -1.9548    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048    0.1308   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2085    1.6869   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3644   -0.8164    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395   -1.9347    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3648    0.9587    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1320   -0.1042   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 44  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 45  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72677957

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 0.3
12 0.44
13 0.06
14 0.3
15 -0.03
16 0.28
17 0.57
18 0.69
19 -0.15
2 -0.57
20 0.62
21 0.3
24 -0.15
25 -0.14
28 0.3
29 0.27
3 -0.57
30 0.27
31 0.27
4 -0.57
42 0.15
44 0.37
45 0.37
5 -0.66
50 0.15
51 0.4
52 0.15
6 -0.47
7 -0.73
8 -0.73
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
1 8 donor
1 9 cation
5 21 22 23 26 27 rings
5 9 30 31 32 33 rings
6 6 15 19 20 24 25 rings
8 5 6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0454FA4500000001

> <PUBCHEM_MMFF94_ENERGY>
74.3313

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.903

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 99 17458917053713158347
11578080 2 17272269508974304344
12035758 1 17988916761063404322
12422481 6 18342737459360782647
13383668 362 18123180474819521696
14068700 675 15647052664354909253
14117953 113 18408882911463693861
14178342 30 18125731097484225705
14863182 85 18059866056170655781
14955137 171 18335141994666367144
15183329 4 13767923512226940033
15849732 13 18408039615244680162
16994733 274 13901913293264564323
18681886 176 18409443696226428273
21304304 249 18411420609495508187
22149856 69 17773341057599828371
22224240 67 17489299798309111939
22956985 138 18051417262341431839
23569917 315 18271813445170215591
23622692 88 18335138708768095482
3009799 131 11530486618507711096
4340502 62 16989126443694985039
563151 248 16988836185779076229
9896288 288 17702109054147887841

> <PUBCHEM_SHAPE_MULTIPOLES>
630.74
17.19
3.11
1.92
10.35
0.52
0.74
-3.85
-7.21
-0.26
2.06
-1.07
-0.37
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1344.453

> <PUBCHEM_SHAPE_VOLUME>
349.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$