70678101
  -OEChem-04242414253D

 62 64  0     0  0  0  0  0  0999 V2000
   -1.2943    1.5627    1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.4789   -2.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818    1.0800    2.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250   -1.0184   -2.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    2.6203    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    1.5514   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354    0.1590    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    2.2273   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -0.7850   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    3.9630   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    2.8536    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -2.1616    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    2.0709    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    2.0264   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -3.0933   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.7138    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    1.5098   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.6682   -1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -4.4584    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    1.1392   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    0.9939    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -5.3762    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    1.2077    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    0.6117    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -0.8771    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -1.6226   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -1.5120    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -3.0029   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -2.8925    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335   -3.6380    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    1.4488   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    1.9158   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -0.2664    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    0.2259    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.8904   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2022   -0.3516   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    4.7431   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    3.8789   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    4.3171   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    1.9753    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    3.6891    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276    3.1072    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -2.6060    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -2.0516    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    2.2156    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    2.1435   -2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085   -2.6379    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -3.2197   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -4.9297    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -4.3352    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    0.9886   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617   -4.9480    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928   -5.5454   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151   -6.3470    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142    1.0264   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    1.0883    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    1.6339   -3.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -0.9474    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272   -3.5961   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014   -3.3867    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -4.7128    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165   -1.6924   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 57  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  1  0  0  0  0
  4 62  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  2  0  0  0  0
 13 45  1  0  0  0  0
 14 18  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70678101

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.23
13 -0.15
14 -0.15
16 0.08
17 0.03
18 0.08
2 -0.53
20 -0.18
21 -0.12
23 0.71
24 0.28
25 -0.14
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
4 -0.53
45 0.15
46 0.15
5 0.14
51 0.15
57 0.45
58 0.15
59 0.15
60 0.15
61 0.15
62 0.45
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 22 hydrophobe
1 3 acceptor
1 4 donor
3 5 10 11 hydrophobe
6 1 16 17 20 21 23 rings
6 25 26 27 28 29 30 rings
6 8 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0436765500000001

> <PUBCHEM_MMFF94_ENERGY>
78.3045

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17058670464401026105
10571361 74 18056189413489172903
10622 236 18342736316994421058
11409948 35 18338515365941543139
117089 54 18268433434883713974
11756154 67 18338802187756580222
11763715 3 18264227939739925405
11963148 33 18054503883427190134
12107183 9 18198634228363635825
12174731 88 18342737373461975895
12422481 6 16128113216395750701
13383661 66 17681005289936320219
13533116 47 18269559501555088344
13782708 43 18113333086226256018
15019793 15 18267583696546397062
15183329 4 15648437035515320705
15475509 35 18128816532900332768
16728300 4 18273210924364164567
17349148 13 18044664324290494425
17492 89 18410855464829772320
17852330 28 17753638774501056979
19246450 95 17695364576534496089
19319366 153 17840021076945744412
19438510 23 11023527096388424094
20609170 109 14329979570989945726
21792965 11 17534618218421421783
23569914 152 18051659237104256631
25019877 29 14142090819098568765
2838139 119 9439399125705240208
32027 91 18409159991913315806
3862424 121 17459780127091043946
404807 14 18335703797604823601
484985 159 17904761073223951784
50009960 94 18337371787379299194
5104073 3 17632026333158921953
6058803 2 18198084554697828712
6201320 221 18128234844628111831
6201460 15 18270391814842035150
7970288 3 18194962946939332522

> <PUBCHEM_SHAPE_MULTIPOLES>
593.91
16.99
6.27
1.87
10.91
7.68
0.31
27.19
-1.29
11.7
-0.34
-2.07
-0.9
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1253.242

> <PUBCHEM_SHAPE_VOLUME>
334.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$