46942389
  -OEChem-04252405563D

 59 62  0     1  0  0  0  0  0999 V2000
    5.5683    0.7967    0.9549 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -4.0504    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -3.3239   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    0.3263   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439   -1.5522    0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    4.0007   -0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -1.9798   -0.3368 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422   -2.6761    0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -0.8397   -0.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -2.3225    0.8058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1411   -1.2544    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -3.4389    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -3.2385    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -1.3630   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -2.8256   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -0.5164   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -3.1023   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -2.0025   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -1.0802   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    0.8342   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582   -0.2934    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033    1.6210    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.2293   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -0.7378    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930    1.0572    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    1.2693    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    2.4142    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    2.8288    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    3.5301   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    2.5207    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.9237   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    2.9143    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    3.6157   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    4.7154   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -1.9205    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.5188    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.7407   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -3.3175    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -4.4411    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -2.1552   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -0.7755   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -2.2418    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -3.4044    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -3.9806   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -2.3845   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -1.7102   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530   -2.1311   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    1.2842   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844   -0.7324    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    2.6726    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126    1.6699    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    3.1420    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    3.7769   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.9734    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    4.4652   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    2.6700    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    5.6740   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    4.1030   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    4.9413   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 23  2  0  0  0  0
  5 24  2  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 42  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46942389

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.24
10 0.06
11 0.3
12 0.06
13 0.57
14 0.44
15 0.57
16 -0.14
17 0.3
18 0.3
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.62
24 0.77
25 -0.15
26 0.12
27 -0.18
28 0.03
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.28
4 -0.57
42 0.37
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.36
7 -0.66
8 -0.73
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 8 donor
5 1 9 23 24 26 rings
5 7 10 11 12 13 rings
6 16 19 20 21 22 25 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
02CC48B500000001

> <PUBCHEM_MMFF94_ENERGY>
75.9161

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18341324561059473538
10864689 126 17979078184767663061
11828042 279 17973709562428276287
12925494 130 18411699933147368963
13402501 40 18411980260581561368
13561361 72 18410284783961475264
14020679 6 18041283261310095691
14251764 38 18194965381621007583
14394314 77 18341336583079766497
144659 178 18336269045255550364
14725015 67 18337381652549133634
150020 26 18052824942024147539
15274700 256 18410007695338779626
15274700 259 17461423739237205525
15320467 1 18410856546987210641
15351339 4 18192702341819665971
15483637 11 18121779422397067029
15721738 15 15449724029351091821
16112460 7 18343311374424220784
16760501 71 18412269462943266883
17093844 170 18413102883998271080
20764821 26 18193275414874061653
21585483 110 18120649133708991661
24893992 56 18408603678739362819
25265897 201 17559143001777969223
325973 47 18049723219869987873
338550 245 18410015450725779041
3493558 16 18271817851710728283
437795 70 17984726444961884902
463206 1 18412548720936144041
469060 322 18116447946127094245
550186 83 17968921076818334640
653340 110 18194960743104041080
66674814 147 18410857668089830585
9961470 85 18268421511995984361

> <PUBCHEM_SHAPE_MULTIPOLES>
659.26
12.77
6.69
1.18
3.54
2.84
0.06
-2.7
-1.79
0.88
1.18
0.01
0.45
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1407.006

> <PUBCHEM_SHAPE_VOLUME>
368.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$