NMPC 1284-Naamine (10970661)
  -OEChem-12162305453D

 50 52  0     0  0  0  0  0  0999 V2000
   -4.1455   -2.8786   -0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -0.3709   -1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -3.0985    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216   -2.3402   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    3.1207   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    2.6243   -0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    4.1787   -1.9524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    2.2285    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    1.9636    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    1.7591    1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.0285    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    0.5082    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    3.3275   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.1381    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    3.7290   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -0.7267    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    0.6490    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821    0.5544    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -1.1113    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.4971   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -1.8729    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -1.7582   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -0.2785    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -1.9444   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -1.5279   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -3.8004   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -3.6041   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    2.5409    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    1.5442    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.4211    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739    1.6452    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032    3.1534   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    3.7596   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    4.7627   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.8169    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    1.6259   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    1.5257    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -1.4472    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    4.3508   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    4.6653   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    0.0515    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -2.9009   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -1.2621   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -2.9834    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -3.3099   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -4.2571   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851   -4.5958   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -3.4879   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   -4.2334   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   -4.1180   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 20  1  0  0  0  0
  2 43  1  0  0  0  0
  3 21  1  0  0  0  0
  3 44  1  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 26 45  1  0  0  0  0
 26 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
M  END
> <PUBCHEM_COMPOUND_CID>
10970661

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
57
49
75
53
81
37
36
22
39
60
26
51
63
35
76
54
50
77
65
68
90
25
79
70
33
80
82
83
32
86
95
23
72
96
47
52
38
16
73
11
84
13
87
43
64
66
15
4
12
67
88
58
56
61
48
45
91
71
89
5
46
55
85
92
29
3
27
24
30
40
59
2
7
41
19
69
44
18
34
78
74
93
21
42
14
6
10
8
17
9
62
20
94
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.36
10 0.32
11 0.32
12 -0.14
13 0.27
14 -0.14
15 0.26
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.08
22 0.08
23 -0.15
24 -0.15
25 0.08
26 0.28
27 0.28
3 -0.53
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.36
40 0.4
41 0.15
42 0.15
43 0.45
44 0.45
5 0.05
6 -0.57
7 -0.88
8 -0.33
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 7 donor
4 5 6 7 13 cation
5 5 6 8 9 13 rings
6 12 16 17 20 21 22 rings
6 14 18 19 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
20

> <PUBCHEM_CONFORMER_ID>
00A7662500000001

> <PUBCHEM_MMFF94_ENERGY>
86.2062

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18048300173262903101
11014199 57 18337679727342477619
11069576 57 17910385414022245839
11477941 20 17680743374883506684
116883 192 18335127709468282777
12553582 1 18259987045891251920
12969540 37 18200587124702760320
14863182 85 17765992088312456784
14910302 57 18196648506690500450
15352361 1 18342454863318545098
15475509 8 18337669703548490285
17357779 13 18340472409525470988
19141452 34 18270407074770289953
20775530 9 18341326803138254139
21344244 181 18051953854449342741
23379529 103 18413388747872284902
23559900 14 18194953257244692867
238 59 17326324927784332705
26353 1 17821729437896327420
4280585 95 18261664935601624512
46194498 28 17897998282048896639
463206 1 17695059290443523211

> <PUBCHEM_SHAPE_MULTIPOLES>
517.23
9.88
5.52
1.47
6.53
0.95
-0.11
-10.95
-2.87
-1.22
-3.05
-0.16
0.31
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1121.214

> <PUBCHEM_SHAPE_VOLUME>
285.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
