56570743
  -OEChem-05052405083D

 48 49  0     0  0  0  0  0  0999 V2000
   -3.3535    1.0855    0.5597 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    1.8157    1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    2.3545   -2.3419 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6924    3.9564   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.1169    0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    2.7865   -1.1889 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8406    0.0897    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -0.8271   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545   -1.3179    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -2.2587   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -2.3280   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    1.0271    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438   -2.3545   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -0.8951    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    1.0529    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -0.6484    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -3.2005   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0505   -2.5727   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -3.2944    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.8912   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    1.1020    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    0.2393    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    1.9157   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    0.2638    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    0.4212   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    0.7964    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -0.7789   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.5219   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -1.5819    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475   -1.3330    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -2.9326   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -2.5833    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -2.6101   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741   -0.6269    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228   -0.2416   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -1.2723    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -0.8913   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146   -3.2241   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -3.9108   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5758   -2.3545    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2708   -3.6079   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4599   -1.9198   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121   -2.9939    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -3.3311    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373   -4.3197    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    2.5235   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -0.4158    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -0.3711    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
56570743

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.33
10 0.14
11 -0.28
12 0.54
15 0.09
16 0.23
17 -0.3
2 -0.57
20 -0.15
21 0.1
22 -0.15
23 0.13
24 -0.15
3 -0.52
38 0.15
39 0.15
4 -0.52
46 0.15
47 0.15
48 0.15
5 -0.66
6 0.91
7 0.3
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
3 13 18 19 hydrophobe
4 1 13 14 16 hydrophobe
6 15 20 21 22 23 24 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
035F337700000001

> <PUBCHEM_MMFF94_ENERGY>
62.2829

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18410301306573990799
11796584 16 18049438141990728938
12623949 98 18131079263279328814
13533116 47 17988362688680854939
13955234 65 17702375350651840568
14216079 64 18343020030414406095
14251751 18 18343304734219735423
14251764 30 18411133671483927543
14910302 57 18338229367097244449
15475509 35 17704067442827485498
1813 80 18261390109271243645
18222031 100 18188203320902083833
19141452 34 18268440044547667105
21033650 10 17240759528673055717
21285901 2 18334288807754602583
21307412 95 18267302032990805519
21641784 216 16370716007662763453
22620623 9 17968652710208405069
23379529 103 18409732893496216739
23559900 14 18271800199052640369
244849 19 17844782872441927553
2838139 119 11025793232191182259
33382 64 18131354141339292523
439807 62 18412829092718416387
44062 13 18194403290592421702
46194498 28 17823411781149461789
5104073 3 17489592251074616843
5718773 13 18339641132123923626
59755656 520 17980760438002161585
621550 34 18198610219812955696
7399639 24 18269821160006817784
7970288 3 18339642364705515439

> <PUBCHEM_SHAPE_MULTIPOLES>
470.19
14.42
4.22
1.41
8.59
0.41
-0.2
18.89
-1.5
1.94
-1.62
-0.09
-0.71
2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.349

> <PUBCHEM_SHAPE_VOLUME>
276.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$