60014756
  -OEChem-04252421193D

 69 72  0     0  0  0  0  0  0999 V2000
   -2.0885    0.8021    3.9387 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    2.4066   -1.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    4.0330   -1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.0128    3.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    2.1162   -1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -1.4667    1.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -0.8121    2.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -1.5880   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -2.1662   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -2.4001   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -3.6554   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -3.8056   -1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -1.9028    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -0.0761   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    0.4877   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    0.7400   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    1.8678   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    2.1200   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.5281    2.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    2.6840   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -0.2007    2.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.7047    3.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    1.5027   -1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    4.7957   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -0.3600    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -0.7868    2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -0.5779    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411   -1.6527   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856    0.6885    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -1.4609   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    0.8803   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -2.6097   -2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -0.1944   -2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -2.7674   -3.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209    3.1697   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -2.0067   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -1.7069   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -1.9814   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -2.4340   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -4.0287   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -4.2333   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -4.4588   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -4.2574   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -1.4324    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -2.9782    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -1.9046    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -0.1738   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    0.3290   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.6920   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    1.2984    4.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    2.1041   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    0.9960   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599    0.8002   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    5.8459   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    4.5358   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    4.7210    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384   -0.2829    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -1.8521    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -2.6394    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    1.4872    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -3.5382   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -2.4827   -3.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446   -0.0373   -3.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -2.9405   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -3.6184   -3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -1.8714   -3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290    2.9859    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619    3.3592   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    4.0802   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  2  0  0  0  0
  5 31  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 46  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 48  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60014756

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
160
113
49
66
125
74
151
88
90
152
17
94
141
165
16
79
51
104
145
46
129
25
118
33
80
119
172
123
105
63
130
61
48
162
91
78
142
146
45
112
95
109
84
150
99
138
124
29
86
133
169
92
39
72
71
98
34
11
85
77
148
21
87
60
82
175
163
144
28
101
116
70
168
111
166
42
9
73
110
167
35
121
36
55
40
127
171
122
83
5
132
68
54
96
14
41
75
149
18
57
164
170
81
173
114
161
126
44
19
50
89
154
10
120
93
103
97
153
139
67
58
108
128
158
69
143
157
100
140
136
62
115
107
117
56
156
135
174
76
53
22
155
37
102
8
43
106
64
32
7
134
12
59
26
2
27
38
47
65
15
20
52
23
137
3
31
24
147
4
13
131
6
30
159

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
13 0.3
14 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.72
2 -0.36
20 0.08
21 0.14
22 -0.11
23 0.28
24 0.28
25 0.2
26 0.32
27 -0.14
28 -0.15
29 -0.15
3 -0.36
30 -0.14
31 0.08
32 0.14
33 -0.15
35 0.28
4 -0.57
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
59 0.15
6 -0.73
60 0.15
63 0.15
7 -0.57
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 34 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
5 1 7 21 22 25 rings
5 8 9 10 11 12 rings
6 14 15 16 17 18 20 rings
6 27 28 29 30 31 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0393C0A400000001

> <PUBCHEM_MMFF94_ENERGY>
107.5999

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15216345415582113120
11421498 54 17488195961507090870
11434127 23 17170109497996563397
12166972 35 18059570244366836071
12655364 131 18271247253053711040
12788726 201 17464538594525005180
13726171 33 14274041916973918015
14040221 310 17547874962505699846
14040222 75 16961503198686690381
14114206 34 17241599516553785943
14114207 22 16402837973538418835
14251757 17 17822018622333552809
14279260 333 17317046832264072978
14295345 954 18340761543078132824
14674994 50 17192644715141861042
14918310 93 15679186660228220563
14932701 244 17533494801611707595
15001296 14 18261943120759883421
15361156 5 18113908125943359044
15721738 202 18267584804874462223
19309040 13 17764919918431007441
19319366 153 17987539111575485035
20764821 26 15864057772280792559
21033648 144 17756450483847216792
21315764 21 18199182880850508463
312425 83 18409727357203835327
4394409 98 17413861030107340591
46194498 28 18335149716875147131
469060 322 17400098846631184019
508706 21 16588320422471675793
550186 7 16521899096937393116
57527295 17 17531258209807875234
5895379 119 18263905688337535121

> <PUBCHEM_SHAPE_MULTIPOLES>
690.69
10.32
4.8
3.99
3.82
0.1
-4.28
-0.43
5.15
-5
4.23
2.85
1.54
-2.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1462.417

> <PUBCHEM_SHAPE_VOLUME>
392.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$