NMPC 1417-Piperchabamide (44453655)
  -OEChem-12162310413D

 58 60  0     0  0  0  0  0  0999 V2000
    2.3215    2.3884    2.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    2.2747    0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054    1.7176    0.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    1.9797   -0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    2.4496   -2.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    3.2855   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    1.0573   -2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    3.3286   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    1.1239   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    1.6348    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -2.9561    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -3.1433    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -2.9995    2.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.9303    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -3.0709   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    0.2711    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.5306    2.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -3.2248   -2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -2.1223   -1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -2.3414   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -1.2940   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.0126   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    0.9594    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -1.6191   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    0.6414    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -0.6411    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    2.7489    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    2.9494   -3.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    2.3686   -3.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    2.8516   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216    4.3027   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    0.4933   -3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.5123   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    3.8934    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    3.8465   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    1.5553   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    0.1144   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -3.7563    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -2.0127    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -4.1114    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.3709    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -3.9885    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -2.8743    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -1.9947    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -2.1452    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -2.1196   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -3.8683   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.0453    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.1749    2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -4.2102   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -3.1866   -3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -1.1182   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -3.3645   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    0.3083   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -2.6363   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -0.8875    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    3.5428    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960    3.1684    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44453655

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.62
14 0.14
16 -0.14
17 -0.29
18 0.14
19 -0.29
2 -0.36
20 -0.18
21 0.03
22 -0.15
23 0.08
24 -0.15
25 0.08
26 -0.15
27 0.56
3 -0.36
4 -0.66
48 0.15
49 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 2 3 23 25 27 rings
6 21 22 23 24 25 26 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02A64F1700000002

> <PUBCHEM_MMFF94_ENERGY>
42.9705

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.603

> <PUBCHEM_SHAPE_FINGERPRINT>
11200772 48 18048343290603358772
12422481 6 17978755019118579610
12788726 201 16818282420380555214
14251757 17 17201943611247940220
150020 26 18057880251950247891
151778 21 18341906172978215333
15210252 30 18052556378030865078
15463212 79 18049158066598766092
16067690 210 17188675984872211768
17921350 177 17825374189919046388
1813 80 17824816746403517426
20600515 1 17907298745596843486
21987440 362 18273205388198727288
23559900 14 18128541475084816607
25265897 201 15050034201128479941
35225 105 16740301718601930482
474144 1 18408317800271173856
50150288 127 15439653142779312526
550186 83 17686057193277205442
57091435 65 18409725170922991744
5776283 40 17766017360143223772
6786 2 17243041170035850162

> <PUBCHEM_SHAPE_MULTIPOLES>
533.06
9.19
5.26
2.66
12
0.52
0.45
-5.35
0.8
-4.61
-0.99
-3.61
0.73
-3.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1099.892

> <PUBCHEM_SHAPE_VOLUME>
303.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
