439200
  -OEChem-04232419073D

 60 63  0     1  0  0  0  0  0999 V2000
    3.0910   -2.6188    1.2736 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0384    0.1663    1.2201 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0946   -2.9260    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.7492   -0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -1.5852   -2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -4.1411   -2.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -3.1746    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    1.4925    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    4.8881   -1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    2.4153   -2.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -1.0211    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    3.3513   -0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989   -3.0490    0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -0.1556    0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -3.0395    2.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    0.2784    2.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -0.9066    0.3268 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1006    0.8173    1.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699   -0.5954   -0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759    1.4095    0.8545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    2.8219    2.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -1.8387   -1.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7610   -3.1079   -2.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0885   -2.1260   -0.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1725   -3.4490   -0.7399 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908   -2.8135   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    3.7999   -0.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2089    2.6717   -1.3723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9518    3.0977   -0.8577 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6496    1.5084   -0.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5848   -0.2594    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -0.2447    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105    3.7437    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    0.8458    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    1.6953    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    0.2999    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.9737   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -2.9942   -2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -2.7201   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -4.5299   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -1.7224   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -3.1692   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    4.1620    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    2.8876   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852    3.0423   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.5483   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.5218   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -4.9508   -2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.5048    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    4.8351    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    3.4324    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    1.4972    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    5.2131   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    1.6496   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    3.7678    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155    0.1093   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -2.7056   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    3.4207    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    3.0348    2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.8535    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 22  1  0  0  0  0
  5 47  1  0  0  0  0
  6 23  1  0  0  0  0
  6 48  1  0  0  0  0
  7 26  1  0  0  0  0
  8 30  1  0  0  0  0
  9 27  1  0  0  0  0
  9 53  1  0  0  0  0
 10 28  1  0  0  0  0
 10 54  1  0  0  0  0
 12 33  1  0  0  0  0
 12 55  1  0  0  0  0
 13 57  1  0  0  0  0
 14 60  1  0  0  0  0
 17 24  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  2  0  0  0  0
 18 32  1  0  0  0  0
 18 34  1  0  0  0  0
 18 52  1  0  0  0  0
 19 31  2  0  0  0  0
 19 36  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  2  0  0  0  0
 21 35  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  1  0  0  0  0
 28 44  1  0  0  0  0
 29 33  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 34  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 35  2  0  0  0  0
 36 56  1  0  0  0  0
M  CHG  1  17   1
M  END
> <PUBCHEM_COMPOUND_CID>
439200

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 1.51
10 -0.68
11 -0.54
12 -0.68
13 -0.77
14 -0.77
15 -0.7
16 -0.7
17 -0.76
18 -0.7
19 -0.58
2 1.51
20 -0.62
21 -0.9
22 0.28
23 0.28
24 0.79
25 0.28
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.56
31 0.62
32 0.65
33 0.28
34 0.31
35 0.45
36 0.47
4 -0.56
47 0.4
48 0.4
49 0.15
5 -0.68
52 0.45
53 0.4
54 0.4
55 0.4
56 0.15
57 0.5
58 0.4
59 0.4
6 -0.68
60 0.5
7 -0.55
8 -0.55
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 10 acceptor
1 10 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 18 donor
1 21 cation
1 21 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 9 acceptor
1 9 donor
3 17 18 32 cation
3 17 19 31 cation
3 19 20 36 cation
5 17 18 31 32 34 rings
5 3 22 23 24 25 rings
5 4 27 28 29 30 rings
6 19 20 31 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0006B3A000000001

> <PUBCHEM_MMFF94_ENERGY>
46.6895

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.592

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17260165114381695191
11513181 2 17561079151302005166
12156800 1 15303738065416399162
12422481 6 18051694343761057041
12633257 1 17749104508742985730
13965767 371 18199167526479764234
14114206 34 17477769451570129477
14117953 113 18411703140823274981
14395042 24 18269536386933138339
14705955 166 15792272831451669485
14725015 67 15382460284545271416
14840074 17 18339923718794731890
15264996 154 18189918442792967271
15276724 80 18194685857509762382
15297060 5 17561092379579685050
15403338 16 17604987014464818843
15463212 79 17977671136470786249
16112460 7 18192140715302156168
20511986 3 18266171919120736616
20739085 24 18337953368504886802
20764821 26 17976272243788862461
21315764 21 17682921673977648557
21860390 5 18114189613920684130
22113638 7 18340763831704448481
245318 6 18410304622304444029
3493558 16 16407321812036721977
3534868 343 17839716477649484718
4409770 3 14957467154937392551
445580 8 18410012135052601096
474144 1 18409171042843218937
513202 73 17756128013592756858
5895379 119 18055072327339445740
86090 222 15958363619014351412
9982175 49 18116422834234010496

> <PUBCHEM_SHAPE_MULTIPOLES>
641.49
10.1
6.35
2.4
5.27
1.16
0.44
3.04
-4.62
-3.58
2.88
-0.8
-0.55
-5.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1334.737

> <PUBCHEM_SHAPE_VOLUME>
367.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$