NMPC 1149-Isoborreverine (57412092)
  -OEChem-12162301463D

 76 81  0     1  0  0  0  0  0999 V2000
    0.6852   -0.3084   -0.9435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    0.0825   -1.4325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -1.4824    2.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.3964    4.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    1.8174   -0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1845    3.2901   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.5825   -0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3766    0.7088   -0.9818 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8448    0.1473   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    3.7696   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    2.4721   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.1334   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    3.4441   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -0.8818   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    4.1941    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    3.4649   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.5900   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -1.9934   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -0.4024    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -0.8401    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    4.2599   -2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -2.4432   -2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -0.7949    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -0.4797   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -3.3052   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -0.5434    1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496   -1.5564    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -3.7372   -2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -4.1647   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -1.3900    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.5289    2.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -0.7307   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7225   -1.6470    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700   -1.3215   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -2.1277    3.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    1.4480    5.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    1.6178    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.7298    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035    1.0561   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    3.3292   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    4.8562   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    2.2876   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    4.1537    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    5.2425    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    3.8959    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    4.5220   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    2.9415   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    3.0874    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085   -1.2989   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485    0.2013    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    0.4089   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    4.1557   -3.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    3.9507   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    5.3181   -2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -2.1229   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148   -3.6525   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -1.5349    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -0.5340    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -2.6076    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -1.1016    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -4.4198   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -5.1755   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804   -1.6510    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    0.4208    3.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    1.5345    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -0.4778   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -0.5057    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4589   -2.1060    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759   -1.5298   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.4528    3.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141   -2.0681    3.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -1.6401    4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -3.1882    3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.4021    5.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    2.4413    4.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.3196    5.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  2 51  1  0  0  0  0
  3 27  1  0  0  0  0
  3 35  1  0  0  0  0
  3 67  1  0  0  0  0
  4 31  1  0  0  0  0
  4 36  1  0  0  0  0
  4 70  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 37  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 38  1  0  0  0  0
  8 12  1  0  0  0  0
  8 39  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  2  0  0  0  0
 11 42  1  0  0  0  0
 12 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 28  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  2  0  0  0  0
 24 32  2  0  0  0  0
 25 29  1  0  0  0  0
 25 56  1  0  0  0  0
 26 31  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  2  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 33  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 34  1  0  0  0  0
 32 66  1  0  0  0  0
 33 34  2  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57412092

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
24
18
3
5
20
13
21
19
8
6
10
15
22
12
14
11
2
17
4
16
25
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 0.05
10 0.14
11 -0.29
12 -0.33
13 -0.28
14 -0.18
17 -0.15
19 -0.18
2 0.03
20 0.18
21 0.14
22 -0.15
24 -0.15
25 -0.15
26 0.18
27 0.27
28 -0.15
29 -0.15
3 -0.9
30 -0.15
31 0.27
32 -0.15
33 -0.15
34 -0.15
35 0.27
36 0.27
4 -0.9
42 0.15
51 0.27
55 0.15
56 0.15
61 0.15
62 0.15
63 0.15
66 0.15
67 0.36
68 0.15
69 0.15
7 0.32
70 0.36
8 0.44
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
036C09FC00000001

> <PUBCHEM_MMFF94_ENERGY>
70.4794

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.67

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 16745334784897323434
10369192 42 12535339130254823258
1100329 8 17982736573665390532
11007060 377 16967757723331573508
11421498 54 17415313712668977627
11578080 2 17343486822245401569
11828532 37 17604151541001275579
12156800 1 17686577352756767425
12160290 23 17029962112504151404
13140716 1 18197761392736173270
133893 2 18047787967625325621
13911987 19 17832734608777099061
140371 6 18338807727620060511
14068700 675 17241592941465420114
14840074 17 18340481262164997136
14955137 171 18341341075683662262
15775530 1 17765996091454156590
19319366 153 17899137401923495196
20775438 99 17476610115780582063
23559900 14 16733265745952931023
244849 19 16879880115295077350
3380486 145 17908449968857391432
3380486 77 18187090537740980274
35225 105 16960439953429743244
44802255 64 16160783194755835316
469060 322 18266750095101499832

> <PUBCHEM_SHAPE_MULTIPOLES>
720.94
9.28
5.54
3.74
5.94
3.45
-5.82
-7.73
-3.96
-5.07
4.22
-1.55
0.11
-2.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1576.959

> <PUBCHEM_SHAPE_VOLUME>
393

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
