70326105
  -OEChem-05042418013D

 69 71  0     1  0  0  0  0  0999 V2000
   -0.0972   -1.1415    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.0346    0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -0.2148   -1.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    0.5564    1.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479   -2.7506    0.1935 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    2.1286   -0.6908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6457    2.0233   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.5825   -0.5442 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4701    2.0091    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    3.4452   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    2.1791    0.7498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0039   -0.5189   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    0.6497   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    3.6137   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    3.4833    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -0.7023   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006   -1.8331   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164    0.0026    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207   -1.6890   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0369    0.1435    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7256   -1.1621    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -0.1034    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -0.1172    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -1.3108    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.0706    3.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -2.0651   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -1.6918    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -3.1617   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -3.4598   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    1.3322   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    2.6526    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    2.4660   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    2.7925    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    1.0708    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    3.4840   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    4.2924   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    2.2565    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    0.2189   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    1.3088    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    1.1378   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.8661   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    4.5962   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    3.5701    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    4.3304    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.3139   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.2542    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070   -2.6253   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793   -2.1558   -1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    0.9796    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151   -0.6807    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5286   -1.0054   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6842   -2.6589   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3719    0.4566    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3343    0.9337    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8092   -1.0072    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5448   -1.9132    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110    1.2779   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -1.1484   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -0.3637   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.4307    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    0.1230    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    1.3919    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -0.3547    3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    0.9047    3.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -0.6994    3.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -1.8074   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -1.1426    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.7640   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217   -4.3050   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  2 57  1  0  0  0  0
  3  8  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  4 62  1  0  0  0  0
  5 27  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  2  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70326105

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
116
149
30
70
62
68
34
160
18
128
74
65
148
145
159
105
76
25
151
82
113
127
46
132
142
106
95
49
43
143
144
79
83
157
147
54
98
21
91
102
138
92
71
87
111
126
99
8
136
47
44
146
137
114
39
90
11
36
77
52
41
35
57
141
115
60
140
40
51
131
56
67
139
12
89
130
119
85
94
100
45
42
28
97
120
29
134
64
69
117
10
153
20
152
73
81
158
38
22
135
66
125
103
61
16
17
32
86
75
123
63
19
84
58
124
129
6
48
133
50
5
121
80
88
155
72
23
14
93
59
33
101
26
27
118
7
78
122
53
2
104
156
55
15
96
110
9
154
13
31
4
37
108
107
150
112
109
24
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
11 0.27
2 -0.9
22 0.57
23 0.41
24 -0.14
25 0.3
26 -0.15
27 0.16
28 -0.15
29 0.16
3 -0.99
4 -0.73
5 -0.62
57 0.36
58 0.36
59 0.36
62 0.37
66 0.15
67 0.15
68 0.15
69 0.15
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 donor
1 5 acceptor
6 12 17 18 19 20 21 rings
6 5 24 26 27 28 29 rings
6 6 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0431175900000001

> <PUBCHEM_MMFF94_ENERGY>
46.7102

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18408324410922343868
11059845 2 17557720061922729969
11954058 11 18410857655252089548
12107183 9 18199194984216236857
12166972 35 18343302552492114594
12422481 6 18131067109075652117
12977781 61 17752503198011244563
13533116 47 18340768234040834177
1361 2 18409448102757378338
13785724 45 18341620265320845172
13989917 61 18339360876242880175
14068700 675 18201159858280484530
1979834 28 18340191008233423040
20165401 70 18341609369612099919
20775438 99 18119235401445853326
21130935 74 18340206414523654699
21279426 13 18114167615462593845
21344244 181 18113337544276495579
21682296 61 18408885123076373783
23559900 14 17240777223516081783
255183 451 18410296883089881884
3459 83 18412263961058499203
34797466 226 16443626908554736405
3886686 26 16481091401007502515
404807 14 17838628759880096007
46194498 28 18187077386572179900
5309563 4 18339359639755912006
5326457 24 18270116963104820695
5372103 7 15648201740437973662
58260988 647 18335426742334239715
70251023 43 18336827503115596640
9555976 147 17275112726149028243

> <PUBCHEM_SHAPE_MULTIPOLES>
571.01
17.64
4.28
1.7
26.19
1.28
-1.08
-16.81
0.87
-9.47
2
0.34
0.23
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1162.688

> <PUBCHEM_SHAPE_VOLUME>
326.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$