3972
  -OEChem-04192416413D

 60 63  0     1  0  0  0  0  0999 V2000
   -3.8888    0.3094   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -1.0302    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    2.3277    1.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -3.1831   -0.1954 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.9649    0.6589    0.6308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -1.0619   -1.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5243   -2.2601   -0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1604   -0.3624   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -1.8091    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.3771   -0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2170   -0.0688   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -2.5352    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.0024   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -0.7722    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    0.8869   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -0.3448    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -4.3871    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    0.8163   -2.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429   -0.7023    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    1.3612    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.7720   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    1.7158   -2.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3778    0.4256    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828    2.1487    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    1.0426   -0.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6696    1.6683    1.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4139    2.0806   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    2.6779    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -1.4843   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -2.8087   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.1689    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    0.4087   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -2.6701    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -1.3894    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -1.7874   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -2.1938    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -3.2695    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -0.6670    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -5.1180    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -4.1847    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -4.8723    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    0.8134   -3.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    2.0939    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247    2.4759   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    2.3920   -3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    0.9938    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -0.1198    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -0.3133    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    1.4863    3.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    2.8265    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    2.7515    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    0.3534   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    0.9432    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413    2.7075   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    2.7199   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303    1.5769   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160    3.5598    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    2.2397    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    3.0520    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262    1.6630    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 19  2  0  0  0  0
  3 26  1  0  0  0  0
  3 60  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 21  2  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
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3972

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.06
11 -0.14
12 0.27
14 -0.18
15 -0.15
16 -0.3
17 0.27
18 -0.15
19 0.66
2 -0.57
20 0.26
21 -0.15
22 -0.15
25 0.28
26 0.28
3 -0.68
38 0.15
4 -0.81
42 0.15
44 0.15
45 0.15
5 0.05
6 0.14
60 0.4
7 0.27
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 5 cation
3 20 23 24 hydrophobe
5 5 13 14 15 16 rings
6 11 13 15 18 21 22 rings
6 4 6 7 8 10 12 rings
6 6 7 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00000F8400000002

> <PUBCHEM_MMFF94_ENERGY>
64.5833

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.02

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 11530775815983715937
10498660 4 17560811995993782521
10928967 22 9295280617646837597
11049842 53 18264512666291151086
11387372 6 14714746892351313904
11582403 64 17560790052805511238
11720765 8 16555396448615840404
11725454 13 17489582398388055350
11763715 3 17118310539329613030
11796584 16 12180937885280456712
12107183 9 18261100890621524754
12403259 118 17968095356649578583
12422481 6 17749660805844741116
12553582 1 16879604160174105330
12633257 1 16805325513027805435
12788726 201 17902522819389458735
13103583 49 16588019125798933089
13140716 1 17532647052307959230
13540713 5 17461440510392756190
13583140 156 17415558985630470778
13690498 29 10447927270268739379
13911987 19 15050610611936557936
13965767 371 18188769435776598197
14739800 52 18201991097565877625
14950920 106 16226053327025891009
14951699 99 18196931296091753928
14955137 171 17530961398156382678
15238133 3 18410860988284367556
15420108 30 18261937588199239247
15475509 8 18114758062197135742
20715895 44 17897437286691295397
20739085 24 18041842779579170662
21033648 29 18340497732573280104
21033650 10 18058750111412572902
21796203 349 16805322206763492816
22393880 68 11095893661192925578
23379529 103 7925633336189467448
235170 7 15985104094262891373
23522609 53 17677338342054910132
23559900 14 18269574778922520406
25147074 1 17389100346129977398
2838139 119 17274812580332179928
312425 83 15625398796442766417
341906 21 18343306989288556109
3459 39 18412542136835584169
3472631 163 17846494829389507169
4098825 35 15267074614207366273
44802255 64 16557338474657378812
46194498 28 14979086186601477073
474 4 18335145233319491639
5104073 3 17531811388641820528
513202 73 17097753700864463290
5895379 119 18265624367104106164
5951187 136 16769026021939062369
6328613 192 18336553798162200244
7064713 232 18262231222433235806
9849439 229 18341902853237696577
9981440 41 18408606959561984771

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
12.41
3.63
2.12
3.21
3.07
-0.58
-11.93
6.54
2.59
0.81
-1.56
-1.57
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1176.24

> <PUBCHEM_SHAPE_VOLUME>
304.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$