68740356
  -OEChem-04252408163D

 69 72  0     0  0  0  0  0  0999 V2000
   -6.0095    0.0509   -1.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    3.8416   -0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    0.2548   -0.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    1.1020   -0.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.6674    0.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    2.2216    0.9937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    0.1549    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    0.7056   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.0151    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    1.6917   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496   -0.0415   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    1.5419   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184   -0.5055    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    2.8640   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4584   -0.8266    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    3.3178   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    2.4479    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023    1.7935    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    0.2772    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    1.1445    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    2.5607    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -0.4599   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4292    0.1644    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8303   -2.1175    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    2.8918    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9566   -1.9551   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7717   -0.1355    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1729   -2.4173   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1437   -1.4264    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822   -2.6153    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378   -2.6787   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5795   -1.7467   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891   -3.9990    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   -4.0623   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703   -4.7224   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    1.0685    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -0.6918    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.1902   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.1606   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    0.0210    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -0.9443    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    1.9558   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    2.6039   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281    0.2718    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -1.4040    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    3.5643   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    4.3535   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314    2.1263    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632    2.0375   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643    0.0276    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -0.0648    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    0.3928    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    3.6375    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    2.3381    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927   -0.1410   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8275   -0.1902   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1518    1.1742    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0835   -2.8982    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    1.4863    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5187    0.6456    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4499   -3.4262   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006   -2.0622    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -2.1754   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8304   -1.5668   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7975   -2.7932    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2341   -1.1323    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315   -4.5130    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287   -4.6257   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -5.7997    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 25  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  6 59  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  2  0  0  0  0
 14 46  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 26  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 27  1  0  0  0  0
 23 57  1  0  0  0  0
 24 28  2  0  0  0  0
 24 58  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  2  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 62  1  0  0  0  0
 31 34  2  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 35  2  0  0  0  0
 33 67  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>
68740356

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
22
116
118
50
126
133
5
59
6
108
103
105
49
114
128
80
125
54
130
140
127
96
47
143
131
67
138
24
14
82
121
122
89
71
28
129
109
124
98
139
91
93
31
142
79
78
97
34
137
111
112
41
73
88
60
51
48
39
120
136
3
95
17
16
10
77
29
113
58
19
4
75
76
23
52
62
36
15
30
70
12
57
25
119
38
84
115
43
123
81
2
99
141
42
87
110
56
63
32
101
53
135
65
33
9
66
13
94
64
92
46
21
61
68
35
132
18
26
40
85
55
107
86
72
83
27
37
104
134
74
100
8
90
102
117
20
45
11
44
7
106

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.37
11 0.57
12 0.41
13 0.2
14 -0.15
15 -0.14
16 -0.15
17 0.09
2 -0.57
20 0.16
21 0.3
22 0.14
23 -0.15
24 -0.15
25 0.54
26 -0.14
27 -0.15
28 -0.15
29 -0.14
3 -0.66
30 -0.15
31 -0.15
32 0.14
33 -0.15
34 -0.15
35 -0.15
4 -0.84
46 0.15
47 0.15
5 -0.62
52 0.15
57 0.15
58 0.15
59 0.37
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
67 0.15
68 0.15
69 0.15
7 0.3
8 0.3
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 6 donor
3 4 5 12 cation
6 15 23 24 27 28 29 rings
6 26 30 31 33 34 35 rings
6 3 4 7 8 9 10 rings
6 5 12 14 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0418E50400000001

> <PUBCHEM_MMFF94_ENERGY>
96.8215

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10168742 298 16588024610715419923
10209105 3 18335980883467686621
10533779 1 10737584838795460806
10533779 47 18409738382775235961
11103572 95 18341894159670274323
11146346 77 18186805798996567586
11408170 108 18409453596553176715
11409948 35 18411136935426716857
117089 54 18197499516475936278
11828532 37 18260555507390734402
12522641 24 17560798866859092256
13553644 42 18042115475790590298
14202775 3 18261959665428387139
14344974 52 9079116653543432589
14617042 71 9151170960955634554
15145344 10 18335414630468755079
15152005 1 18122628246371313862
15247644 1 18338797949288854367
15538507 75 18341618106160174449
16067689 302 18411700976776961958
19301679 30 18201162066390001240
19841028 212 18412826884851726746
20105231 36 18187361038680324682
20165401 70 18342455954905038966
2026 5 18336262349696895750
20587220 46 18131919240063732470
20771845 140 16702307845543824212
20982279 24 17894927221750576067
21362267 20 18196654215426256195
21362267 313 18131360695939804417
21792938 169 18341606057870061407
21895431 317 18342458136231584031
2835820 82 18411138009675254778
2835820 83 18337673010889871962
2851757 41 18340206277322539278
353859 58 18045777880868784466
3918712 181 9078820889173793662
45270241 37 18189340250691982332
4561138 5 17774442801861902368
57676310 1 18199744903577258790
57676310 108 17416422974986294830
6201320 215 17846504687268516897
9937071 3 18335700576263158097

> <PUBCHEM_SHAPE_MULTIPOLES>
688.62
41.92
5.24
1.06
51.26
2.8
-0.13
47.08
4.37
-17.75
-0.36
-0.08
-0.06
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1460.248

> <PUBCHEM_SHAPE_VOLUME>
381.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$