NMPC 687-Borreverine (442020)
  -OEChem-12012308303D

 76 82  0     1  0  0  0  0  0999 V2000
   -3.0722   -0.0969   -2.2252 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8655   -1.5837   -0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.6162    1.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    3.3796   -2.7233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.5067   -1.2059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5011   -0.3577   -0.8831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169    0.7468    0.8978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2136    0.5201   -0.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5447    0.8510    0.1035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7972   -0.1487   -2.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.9554    1.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.9791   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    0.6067   -3.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    0.9941    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.1213    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -2.5243   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    1.8827    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145    1.4709    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    1.8895    2.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    3.3233    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    0.5200   -2.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -2.7746   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    0.3732   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -3.8551    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078    1.6122    3.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -4.1221   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.2362    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -0.8501    1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -4.6572   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.1385   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -0.3248    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -1.5508    2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    2.6426   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -1.0227    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.6254    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    4.8042   -2.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -0.1596    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    1.4733   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    1.7688   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -1.0488   -3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    0.4608   -2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    1.6615   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    0.5557   -4.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206   -1.8374    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069    0.7334    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    2.8547    3.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    1.1555    3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.9300    3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    2.0567    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    2.6678    3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    4.1382    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    3.3917    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    3.5320    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833    1.5508   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.0629   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    0.5372   -3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -2.3638   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -0.9663    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -4.2769    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727    1.0128    4.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    1.2803    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415    2.6589    3.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -4.7608   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -5.7064    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    0.7402   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    1.0038   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    0.1403   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -2.0203    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    2.7782   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    3.0401   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -1.0940    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527   -2.1624    3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    3.2310   -3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    5.3322   -3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317    5.0024   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    5.2231   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  3 58  1  0  0  0  0
  4 33  1  0  0  0  0
  4 36  1  0  0  0  0
  4 73  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  8 15  1  0  0  0  0
  8 38  1  0  0  0  0
  9 14  1  0  0  0  0
  9 39  1  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 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  2  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  2  0  0  0  0
 14 45  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  2  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 25  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 26  1  0  0  0  0
 22 57  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 29  2  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 29 64  1  0  0  0  0
 30 33  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 34  1  0  0  0  0
 31 67  1  0  0  0  0
 32 35  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 35  2  0  0  0  0
 34 71  1  0  0  0  0
 35 72  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>
442020

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.81
12 -0.14
13 0.27
14 -0.29
15 -0.33
16 0.1
17 0.14
18 -0.28
2 -0.87
21 0.27
22 -0.15
23 -0.18
24 -0.15
25 0.14
26 -0.15
28 -0.15
29 -0.15
3 0.03
30 0.18
31 -0.15
32 -0.15
33 0.27
34 -0.15
35 -0.15
36 0.27
4 -0.9
44 0.4
45 0.15
5 0.14
57 0.15
58 0.27
59 0.15
6 0.64
63 0.15
64 0.15
67 0.15
68 0.15
71 0.15
72 0.15
73 0.36
8 0.18
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 cation
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 11 19 20 hydrophobe
5 1 5 6 10 13 rings
5 2 5 6 12 16 rings
5 3 15 23 27 28 rings
5 5 6 7 8 9 rings
6 12 16 22 24 26 29 rings
6 27 28 31 32 34 35 rings
6 7 9 11 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006BEA400000001

> <PUBCHEM_MMFF94_ENERGY>
117.6827

> <PUBCHEM_FEATURE_SELFOVERLAP>
77.624

> <PUBCHEM_SHAPE_FINGERPRINT>
11049842 53 17986417567054754366
11445158 3 18260559921836158765
11578080 2 17975665575363302389
12156800 1 17690050886172234859
12160290 23 17488764327272179185
12166972 35 18265308720834786692
12422481 6 17692519028063350498
12788726 201 17985000437905066135
13140716 1 17917987304663190673
13149001 5 17695303291809217543
133893 2 17691384340226060655
13583140 156 17385723577778691539
13726171 33 17626703661614312016
14028597 1 17987497248892662915
14932701 244 17262743455974557332
15361156 5 17489591143727336450
16090146 7 18412259540862178046
20600515 1 18059849606045407776
20691752 17 18123468276810884718
20739085 24 18050019796152418266
21033648 29 17906688679925985784
21033650 10 17274561887575989992
21987440 362 16336691414272910656
229495 10 17750239256308941733
3380486 77 18337093601639980348
469060 322 18341888533785245473
50150288 127 17693423122678155312
513202 73 17539123957733296370
57527452 28 17399736810931908003
57527573 199 17560803169930642866
59444896 2 16889811076680084183

> <PUBCHEM_SHAPE_MULTIPOLES>
720.94
8.27
4.92
3.49
5.45
1.76
0.15
-2.04
-3.6
0.89
1.82
-0.96
-2.95
-4.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1599.861

> <PUBCHEM_SHAPE_VOLUME>
386.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
