60507045
  -OEChem-04162402123D

 60 64  0     0  0  0  0  0  0999 V2000
    1.1159    0.8458    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -1.2236   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    1.7668   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -0.9609    1.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1134   -0.5861   -1.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -0.9241    0.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -1.2542   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027   -1.2132    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -0.5200   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -1.7244    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -1.0556   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326   -0.7185   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051    0.6049   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436   -1.4267   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -1.4240    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8127    0.6611   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066   -2.8291   -1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    1.7638    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -0.3510    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5905    1.8232   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105    2.9334    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130    2.9602   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -0.2775    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -1.0223    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482    1.1118    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411   -0.3827   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913    1.0177   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    1.7573    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    0.1929   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -0.7516   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5239    1.2064   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -2.3088   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -1.8291    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -0.1981    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    0.5582   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -0.6435   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -2.7943    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -1.6202    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -0.4669   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -2.0944   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -1.5606    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -2.3840    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9979   -0.8393   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   -3.5122   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -3.0711   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3335   -3.0231   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    1.7762    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6047    1.8452   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832    3.8304    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902    3.8793    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -1.9391    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248   -2.1091    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    1.7580    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    2.8436   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518    0.7070   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8807   -0.3742   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -0.2881   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071   -1.6254   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3906    0.7731    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    2.0288    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 43  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  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
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60507045

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.27
11 0.27
12 -0.18
14 -0.33
15 0.33
16 -0.15
17 0.18
18 -0.15
19 0.57
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.12
24 -0.15
25 -0.15
26 0.08
27 0.08
28 -0.15
3 -0.36
30 0.28
31 0.28
4 -0.81
43 0.27
47 0.15
48 0.15
49 0.15
5 0.03
50 0.15
51 0.37
52 0.15
53 0.15
54 0.15
6 -0.55
7 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
1 6 donor
5 5 12 13 14 16 rings
6 13 16 18 20 21 22 rings
6 23 24 25 26 27 28 rings
6 4 7 8 9 10 11 rings
7 2 3 26 27 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039B43A500000001

> <PUBCHEM_MMFF94_ENERGY>
82.8031

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.002

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13912322382507496619
10029044 110 17096379487914539724
10454371 7 18413390912842179385
106641 1 8718824280795822382
10669705 176 18343582932394498583
10670039 82 18410851054178031649
10952577 141 17916024544124220401
11273773 118 18059864948406840227
11273773 42 18260264145008307339
11315181 36 18113053853454874687
11408170 132 18411143546226067220
11991303 11 16988551463991921047
12082328 90 18343299284322968719
13177829 20 10737287948352247510
13690498 29 17916011542867533151
13782708 43 13039191385876276602
14394314 77 18187647947604061613
15064981 194 17750813218442465322
15183329 4 18272369758706931234
15276724 80 18041273266920872716
15419008 91 17488722550467877568
15461852 350 18343303699238060583
15604295 49 18271517719681765136
1577012 14 18187359909188373971
16989713 51 17416955305331801311
1754908 1 8286200527093748700
17780758 139 8214144062975220851
190975 80 10375868568023831442
2026 5 13254806711173392684
21585482 111 17896313619940905349
21792961 116 17346882243608017519
23198884 109 18410290324638007603
23576562 1 18266455605946666846
3178227 256 13984669144219765876
3633792 109 18342181051380992658
3711267 37 16515691043996687716
397830 11 11674875576288709177
3986486 107 18261401049032780230
4073 2 18187086152558739859
4098825 35 18341330007231076358
4107672 100 18130783482383909023
44280117 145 18117282669048007354
44389302 135 10447386281011442132
445580 204 18335137587977102465
445580 37 18341891888291262385
44802255 64 17989204850543160375
4516262 110 17968930870192562351
474113 269 18339081477180492898
5718773 13 11455881464813456457
57303763 176 18266178323934287720
5758199 1 17675924283231286859
5937810 71 18407763633542249109
59682541 35 11674882208261552388
5969126 39 13542467540412491427
6328613 192 18335138683167467073
6691757 9 16298391292413361043
9953998 17 8214148460668304031
9962374 69 12391503192647350866
9980921 7 17895186655731343717

> <PUBCHEM_SHAPE_MULTIPOLES>
605.41
30.28
2.6
1.34
34.52
1.08
0.18
10.94
-13.29
-5.34
-0.07
-0.37
-0.7
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1318.519

> <PUBCHEM_SHAPE_VOLUME>
327.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$