70683923
  -OEChem-04262418033D

 60 62  0     0  0  0  0  0  0999 V2000
   -1.6910    0.6584    0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990    0.9119    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -2.5825   -0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -2.8892   -0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595   -1.9987   -0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0101    2.4215    1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    1.3560   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.4710    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -0.0352   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.6019    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    1.0374   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -0.7893    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -0.3707   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    2.5081   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -1.2901    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -1.5675   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410   -0.7206   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    0.4666    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -1.8213   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    3.7247   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -2.2365    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -0.8596   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    1.5251    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    4.7185   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616   -3.4946    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.3904    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243    0.2004    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    4.7062   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    5.9064    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -4.1250    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -4.3853   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -2.4963   -2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    1.6168   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -1.6155    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    2.2130   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    2.7486   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -0.6435    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -1.8351    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    3.7874   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184   -1.8380    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.4530    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    0.3736    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066    0.0937    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    3.9540   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    5.6749   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    4.5442    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    5.8648    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    5.9428    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    6.8344   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -3.5662    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -5.1100    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -4.2668   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -3.8797   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -4.6831   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218   -5.2867    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -2.5920   -2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -1.5641   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.3265   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126   -2.6605   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9443    2.1564    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 42  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  1  0  0  0  0
  5 59  1  0  0  0  0
  6 26  1  0  0  0  0
  6 60  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70683923

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.16
10 0.08
11 -0.15
12 -0.15
13 0.05
14 0.28
15 0.28
16 0.09
17 0.09
18 0.08
19 0.47
2 -0.53
20 -0.29
21 -0.29
22 0.08
23 -0.15
24 -0.28
25 -0.28
26 0.08
27 -0.15
28 0.14
29 0.14
3 -0.36
30 0.14
31 0.14
32 0.28
33 0.15
34 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.45
43 0.15
5 -0.53
59 0.45
6 -0.53
60 0.45
7 -0.14
8 -0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 24 28 29 hydrophobe
3 25 30 31 hydrophobe
6 1 13 16 17 18 19 rings
6 17 18 22 23 26 27 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
57

> <PUBCHEM_CONFORMER_ID>
04368D1300000001

> <PUBCHEM_MMFF94_ENERGY>
90.9222

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.853

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18199474259911696849
10937287 8 17904203977110533924
11331351 85 18194401091891049608
12107183 9 18195529195042067451
12166972 35 18341894052480143329
12236239 1 18409165540884429307
12422481 6 18270397162223062695
12788726 201 17693653023519406631
13008946 267 18412263965406740432
13583140 156 18114758134488984001
13785724 45 18195816158982123086
14117953 113 18051131385518816421
14739800 52 18056189421757042048
14790565 3 18268435818167757833
14955137 171 18263088716780226498
15664445 248 18412271653618921302
17818456 19 18129942273835596963
17980427 26 18122896801589876948
1813 80 17968935276233389666
18681886 176 18272938258264793164
19302320 297 18123486994679586593
19319366 153 17980197809468621628
20642791 268 18340471366402384224
20739085 24 18340487751439036510
21344244 78 18337375072707209680
22849341 161 18263936440340109424
23559900 14 17775018876727944308
24771293 8 18340755049540781608
3680242 22 18340780247528591585
4144715 1 18041008328037587713
4516262 110 18189895503462057245
474 4 17753330069167483141
5912855 24 18122631814897987819
6058803 2 18271241733371778943
6695519 79 17616841136743666523
67856867 119 18265608960603176305
79837 15 17253992464614479400
9981440 41 17686897636925862096

> <PUBCHEM_SHAPE_MULTIPOLES>
623.33
12.34
7.05
1.29
14.22
7.71
0.26
-4.5
-3.42
-11.31
0.65
-0.31
-0.35
-2.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1340.592

> <PUBCHEM_SHAPE_VOLUME>
345

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$