60160136
  -OEChem-05082402393D

 59 61  0     1  0  0  0  0  0999 V2000
   -0.0987    3.1628    0.2028 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -3.9256   -1.1370 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    3.2881    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    3.9099   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -1.1389    2.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    0.3397    1.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -0.8465    0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971   -2.6321    1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    1.5175   -0.2515 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.8332    1.5907    0.2670 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6892   -0.2615   -2.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -0.7963   -2.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -1.2202   -2.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    0.4656    0.4521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8769    0.9209    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    3.6064   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    3.0570    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    1.2015   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    1.2314    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -0.0939    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    0.4396   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.1465    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    0.8002   -1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -0.6583   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -0.9115    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183   -0.4267   -1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   -1.9348   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393   -2.1879    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -1.7717    3.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -2.6996   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -1.3557   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.5886    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   -0.9348    2.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -0.3447   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    1.5259    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.0130    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    4.7021   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    3.3215   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    3.5203   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    3.4151    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    0.6483   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    2.1217   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    1.3293    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    1.9050    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837    1.6762   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -0.0834   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   -0.5233    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669   -0.8073   -2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512    0.5688   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -2.3323   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -2.7837    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -2.5209    3.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -2.2737    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -1.0404    3.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218   -2.3588   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6280   -1.4221   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395    0.0991    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -1.4700    3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.9721    2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 30  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6 20  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 32  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 31  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 30  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160136

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
149
75
43
102
133
37
96
51
48
154
155
104
70
93
17
87
113
135
110
124
125
112
27
41
88
90
111
26
114
81
119
68
72
150
128
121
142
115
140
35
13
158
4
152
147
67
34
44
69
100
132
36
151
47
19
108
63
159
103
52
29
106
98
148
145
22
123
31
10
86
127
120
129
55
73
99
143
25
131
42
156
157
58
77
60
153
2
62
54
97
80
122
5
65
24
21
12
95
130
79
91
144
30
162
82
134
126
56
40
94
117
32
101
18
59
141
53
66
14
92
138
118
146
23
137
39
76
85
33
116
107
105
84
15
20
160
71
28
49
7
109
6
57
89
74
161
46
11
83
61
38
139
45
50
64
8
3
78
16
136
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.33
10 -0.81
11 0.31
12 -0.23
13 -0.42
14 0.42
15 0.27
16 0.11
17 0.27
18 0.54
19 0.41
2 -0.19
20 0.66
21 0.05
22 -0.14
23 -0.3
24 -0.15
25 -0.15
26 0.26
27 -0.15
28 -0.15
29 0.28
3 -0.65
30 0.19
31 0.28
32 0.66
33 0.06
4 -0.65
45 0.15
46 0.15
47 0.15
5 -0.43
50 0.15
51 0.15
6 -0.57
7 -0.43
8 -0.57
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 cation
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 8 acceptor
5 11 12 13 21 23 rings
6 22 24 25 27 28 30 rings
7 1 9 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0395F88800000001

> <PUBCHEM_MMFF94_ENERGY>
64.0869

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17028547440735139819
12422481 6 17203059477910615373
13165053 103 17686341971986989722
13383661 66 17822592567461859323
13692114 37 17270060302325855153
13782708 43 17822291305391233627
14251764 30 18408320016769983583
14289278 72 14691472542052239414
14466204 15 14764349362178329447
15361156 5 18122918526013961860
17492 54 14345794955028332247
1813 80 18130791165595007532
20609170 17 17824568428496321963
23536364 44 18113897118005079387
25223398 141 16009849753937783320
2838139 119 12396575192030250366
4058900 60 16481035738611402712
513202 73 18343022147357944709
563151 40 17387691605563004581
6201320 77 17970374549791779691
70251023 43 18342448232384899216
7918774 8 18334297573730333591

> <PUBCHEM_SHAPE_MULTIPOLES>
615.58
13.66
4.1
2.75
1.53
2.48
-0.24
-15.23
0.96
-3.5
-0.38
3.61
-1.43
2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1268.905

> <PUBCHEM_SHAPE_VOLUME>
354.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$