69993342
  -OEChem-04262414073D

 69 70  0     1  0  0  0  0  0999 V2000
    6.6780   -0.2179    1.2680 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302   -0.7274    2.0892 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -1.3680    0.0862 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616    2.3900   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    0.6077    0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    3.3983   -0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -2.0078   -0.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    0.7093   -0.9125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488    1.8595    1.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.1128   -1.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -0.8373   -0.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7430    0.4270    0.0120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3206   -2.3994    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -0.7528   -1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -3.6216    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258    1.6701    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -3.3404    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -3.0923    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    0.7768   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -3.3306   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -2.8345    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433    2.9481    1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.0333   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.8247   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -3.0725   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -3.0970    2.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    4.2419    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -2.5488   -1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    2.3077   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    2.2264   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.0360    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    3.3408   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062    0.9600    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210    3.2649   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    2.0744    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -0.3121    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -0.9759    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    0.3137    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -2.7886   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -2.6529    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -1.5997    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9864    0.0777   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -1.6674   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746   -0.6190   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -4.4662    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -3.9603    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    0.9035   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.2097    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -3.5529   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -2.6384    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    1.9665   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    0.2034   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626    3.0653    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917    2.6701    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -3.0720   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -2.4021    2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -4.1049    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -2.7762    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    4.1366    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    4.5425    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9781    5.0480    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    0.2541   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -3.2921   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -2.5980   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.5535   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.1607    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    4.2758   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    4.1323   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807    2.0363    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 29  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 47  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 48  1  0  0  0  0
 10 23  1  0  0  0  0
 10 29  1  0  0  0  0
 10 62  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  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
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  1  0  0  0  0
 20 25  2  0  0  0  0
 20 49  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 32 34  2  0  0  0  0
 32 67  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69993342

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
5
79
110
99
13
56
102
4
76
70
37
96
118
61
74
16
80
34
84
91
57
2
116
38
111
46
19
53
109
119
100
35
30
36
41
58
42
49
72
45
108
40
107
62
8
68
12
71
88
17
93
77
26
67
94
83
28
85
59
97
52
39
14
25
48
113
60
15
22
104
54
112
23
105
103
29
86
75
47
43
69
78
32
81
82
21
73
50
101
11
114
1
3
27
20
92
115
63
10
6
18
9
24
44
87
51
98
31
65
95
66
64
89
55
33
117
90
106

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.34
10 -0.73
11 0.27
12 0.36
13 0.27
15 0.14
16 0.57
17 -0.14
18 -0.14
19 0.57
2 -0.34
20 -0.15
21 -0.15
22 0.3
23 0.36
24 -0.14
25 -0.15
26 0.14
28 0.14
29 0.54
3 -0.34
30 0.09
31 -0.15
32 -0.15
33 -0.14
34 -0.15
35 -0.15
36 1.16
39 0.36
4 -0.57
47 0.37
48 0.37
49 0.15
5 -0.57
50 0.15
55 0.15
6 -0.57
62 0.37
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.9
8 -0.73
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
1 9 donor
6 17 18 20 21 24 25 rings
6 30 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
042C037E00000007

> <PUBCHEM_MMFF94_ENERGY>
69.1644

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18412544289062430125
10864689 126 18048317739172826110
11513181 2 18199472245883154998
12107183 9 18408039594081463536
12422481 6 18409168839783712170
12788726 201 17761232294006978269
13111901 51 18341904003977643633
13726171 33 18046093655279175740
14251764 38 18410857702217576726
15664445 248 17694230971756588119
15968369 153 17913195752858211543
16112460 7 18335139829659964968
338550 245 17969499501854875604
3493558 16 18341899584366761554
3633792 109 18263630807090523365
3680242 22 18188204287217036354
392239 28 18190170200953889958
394071 54 18053386500899132153
4112364 45 17552940438355308185
4144715 1 18188497990224751322
6700243 42 12324515360045225896
79837 15 18336556026865267137

> <PUBCHEM_SHAPE_MULTIPOLES>
681.51
13.94
6.15
1.86
3.99
0.16
-0.37
-13.25
-4.75
-2.97
-1.05
-0.66
0.65
-2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1413.668

> <PUBCHEM_SHAPE_VOLUME>
389.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$