46367585
  -OEChem-04242420473D

 61 64  0     0  0  0  0  0  0999 V2000
    0.6806    1.8008    1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    1.3869   -0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8284   -0.0619    0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065   -0.8533    2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -0.0267    0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -0.3801   -1.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -0.1033    0.3500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    0.2108    0.8453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -1.1376   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.6448   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.8712    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.1525    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    1.6128   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -1.2935   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    1.2210    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -2.0834   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467   -2.1549    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -2.3882   -2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    2.9408   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    0.6686    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -0.6569    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    2.1572    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -3.1692   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -3.3228   -2.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    3.8771   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.4853   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584   -2.9637   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500   -2.5793    2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775    0.4704    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4118   -0.0678    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    1.2717   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6763    0.1954    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6724    1.5348   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8067    0.9967   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -2.2561    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.7839    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    0.9028    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -2.0168   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409   -2.3629    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -2.5152   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    3.2608   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -0.7426    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.9408    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -3.8948   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -4.1665   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    4.9108   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    4.2155   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511   -2.7799   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197   -2.6889   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609   -4.0368   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826   -2.4400    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -3.6346    2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180   -1.9855    3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -0.3736    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824    1.7253   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5647   -0.2198    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753    2.1585   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7913    1.2016   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0548   -2.6606    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -2.4715    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0508   -2.7398    2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 30  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  8 54  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  1  0  0  0  0
 32 56  1  0  0  0  0
 33 34  2  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46367585

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
184
193
101
51
143
104
144
167
22
33
190
164
89
102
57
96
179
67
133
70
138
80
43
75
180
40
93
118
121
163
62
74
171
81
188
191
17
73
173
159
36
145
11
192
157
196
50
8
20
137
14
99
176
162
165
110
181
86
123
103
56
16
69
175
63
58
128
100
83
47
155
46
146
186
197
97
26
152
119
134
174
147
172
126
150
122
111
194
15
151
177
113
185
23
39
66
170
45
10
76
125
168
72
9
183
116
140
88
7
154
161
135
84
37
156
187
153
25
109
21
34
59
139
42
29
114
55
115
79
136
105
38
35
78
142
166
24
98
19
198
149
53
48
64
112
131
195
13
5
28
141
169
77
127
94
107
27
6
95
68
158
132
85
130
31
54
52
189
120
41
49
82
148
60
18
117
2
182
106
12
129
90
3
160
44
92
124
32
61
65
178
87
71
30
108
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.57
10 0.36
11 0.63
12 0.36
13 0.09
14 0.18
15 0.12
16 -0.15
17 0.06
18 -0.15
19 -0.15
2 -0.57
20 0.57
21 0.57
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
29 0.12
3 -0.57
30 0.08
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.28
38 0.15
4 -0.36
40 0.15
41 0.15
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.48
54 0.37
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.63
7 -0.55
8 -0.55
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 17 27 28 hydrophobe
6 13 15 19 22 25 26 rings
6 29 30 31 32 33 34 rings
6 5 6 9 10 11 14 rings
6 9 14 16 18 23 24 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>
10

> <PUBCHEM_CONFORMER_ID>
02C3836100000001

> <PUBCHEM_MMFF94_ENERGY>
126.1504

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.927

> <PUBCHEM_SHAPE_FINGERPRINT>
11719270 70 18130787832821776183
11991303 11 18270119153401095943
12107183 9 18411974750755848434
12128747 34 17313660430385038248
12422481 6 18335417997780552151
13383668 362 18269539702425598610
13540713 5 18126553742798405438
13782708 43 18040724675127498547
13911987 19 18130237063770405905
14117953 113 18273217474399735324
15131766 46 17680718321955166980
15183329 4 17846503659821350505
15475509 8 14346082962492161146
15849732 13 18411132503110339518
16728300 4 17972582304810581826
19301679 30 17974277730793608650
19319366 153 17917992759308501903
20511986 3 18128246977936426664
21781055 127 17131292185576845162
21814621 53 17749394788708517593
22149856 69 17202226091711650819
22223350 30 17844514703062532595
23569917 315 17988929954839798887
249057 3 18341895216965081612
3178227 256 18412266108009059275
4144715 1 17822865285195061553
6058803 2 17981309403689013790
6086070 43 17274257386757061235
6371009 1 18131068212460656569
77296 10 18040439918837906955

> <PUBCHEM_SHAPE_MULTIPOLES>
676.88
20.7
4.11
1.71
20.25
0.06
-0.03
1.28
-7.52
-6.72
1.5
0.68
-1.5
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1467.27

> <PUBCHEM_SHAPE_VOLUME>
367.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$