57335263
  -OEChem-05132417403D

 74 77  0     1  0  0  0  0  0999 V2000
    5.5420    5.2890    0.0633 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    3.4824   -0.3056 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -0.4989   -0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799   -1.5816   -1.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    2.3372   -0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    3.8295    0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    4.0172   -1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -4.3106   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400   -0.3738    0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.7606   -0.4187 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5795   -2.3083   -0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -2.2422   -0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    0.7022    1.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2504    0.0210    1.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7072   -0.2644    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.9986    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775    0.6253    0.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2109    1.2471    3.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -1.3939   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -1.8461   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -2.3183   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    1.3962   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445   -0.0454    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302    1.2118   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -2.7445   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -3.6939   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    3.9918   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -4.1165   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -4.5899   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479    4.1095    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    4.2752   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -3.0842   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    4.5106    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    4.6764   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    4.7942   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501   -2.6125    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -1.6289    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -3.9607    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845   -1.9937    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525   -4.3256    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -3.3420    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    1.5523    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -0.7605    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -1.2580    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    0.0638    2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    0.4547    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    1.6502    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671    1.3342    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    2.0478    3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    1.6711    3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.4532    3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    1.9727   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190    0.7728   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0151   -0.6324   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6339    0.7143    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9872   -0.7059    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    1.7966   -2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    0.1855   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    1.2314   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -4.0787   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -4.8862   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -5.6593   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.3072   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    2.8224   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    3.8901    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    4.1862   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    4.5970    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    4.8930   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -1.2413   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.5746    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -4.7801    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3543   -1.2279    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -5.3752    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9891   -3.6261    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  1  0  0  0  0
  5 64  1  0  0  0  0
  8 32  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 32  1  0  0  0  0
 11 63  1  0  0  0  0
 12 32  1  0  0  0  0
 12 36  1  0  0  0  0
 12 69  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 60  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 33  1  0  0  0  0
 30 65  1  0  0  0  0
 31 34  2  0  0  0  0
 31 66  1  0  0  0  0
 33 35  2  0  0  0  0
 33 67  1  0  0  0  0
 34 35  1  0  0  0  0
 34 68  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 70  1  0  0  0  0
 38 40  2  0  0  0  0
 38 71  1  0  0  0  0
 39 41  2  0  0  0  0
 39 72  1  0  0  0  0
 40 41  1  0  0  0  0
 40 73  1  0  0  0  0
 41 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57335263

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
144
53
173
55
8
186
66
172
57
181
75
48
135
149
171
80
74
188
109
175
83
180
42
27
41
139
106
39
69
38
90
189
131
73
36
107
194
88
61
121
130
51
114
85
193
166
70
112
86
169
160
177
128
115
163
65
14
143
140
60
119
79
2
26
89
100
35
102
98
76
182
45
185
161
105
178
113
44
170
138
56
59
183
72
19
31
132
150
20
95
142
99
158
52
153
156
151
71
134
125
22
154
13
34
155
136
179
64
126
46
148
103
117
43
63
33
187
137
159
49
165
190
152
23
122
87
68
84
108
184
147
6
129
67
16
25
93
58
104
11
32
174
167
37
145
168
192
4
78
96
133
50
24
123
164
92
176
15
97
54
101
10
3
29
9
7
77
157
141
47
21
40
162
110
116
81
146
91
111
30
82
28
127
5
124
12
191
120
17
118
18
94

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.18
10 -0.85
11 -0.55
12 -0.55
14 0.28
15 0.3
16 0.36
17 0.3
19 0.54
2 1.45
20 0.08
21 0.09
22 0.28
24 0.36
25 0.12
26 -0.15
27 -0.01
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 0.69
33 -0.15
34 -0.15
35 0.18
36 0.12
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 -0.15
5 -0.68
6 -0.65
60 0.15
61 0.15
62 0.15
63 0.37
64 0.4
65 0.15
66 0.15
67 0.15
68 0.15
69 0.37
7 -0.65
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
8 -0.57
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 20 21 25 26 28 29 rings
6 27 30 31 33 34 35 rings
6 36 37 38 39 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
036ADDDF00000001

> <PUBCHEM_MMFF94_ENERGY>
130.9655

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.968

> <PUBCHEM_SHAPE_FINGERPRINT>
12522641 126 18268140032882529351
12608794 3 18268732536252460561
12788726 201 17900255308416255979
14068700 675 18131062698070444331
14394314 77 18123473778531543803
14415361 192 17459453478116947984
14937079 2 18411140212755860419
15320467 1 18338796711519458854
15351339 4 17909551993135682642
15400415 2 17762336225077889512
15439362 3 18337386136833009765
17627616 140 18266748072108710368
17899979 19 18336271136840559576
19611394 137 18187663392195617243
21796203 349 17904808484977387266
23559900 14 18272358810830097283
24771750 20 18339647861925628911
25019877 29 17274539811064684031
3380486 145 17690020945944457401
4017518 198 17977949309219234396
469060 322 18124324804594496435
550186 72 17834678197347079570
9961470 85 18269831068437762776

> <PUBCHEM_SHAPE_MULTIPOLES>
794.34
13.88
9.86
1.42
5.88
3.35
0.64
-6.38
-0.43
16.87
-1.25
-1.14
1.38
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1670.758

> <PUBCHEM_SHAPE_VOLUME>
446.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$