NMPC 686-Borrerine (182658)
  -OEChem-12012308293D

 38 40  0     1  0  0  0  0  0999 V2000
   -1.9687    1.8571    0.1892 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4021   -1.0430   -0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    0.4505   -0.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1993    0.1767   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    1.1183    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    2.5529    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    2.8294   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    0.4451    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -0.9099   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -0.5322    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    2.2742   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.8506    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -1.8787   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -1.7296    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -0.1088    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.4519   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -2.6634    1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -2.2375   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    0.3901   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    2.8077    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    3.1866   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    3.8471   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    2.8082   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -1.9179   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -0.2379    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    1.6266    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    2.2688   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288    3.2858    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    1.8942    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -2.9247   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257    0.1991    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -2.1803   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649   -2.2500    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -2.8459    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -3.6209    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -3.2145   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -2.3667   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -1.5996   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182658

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
3
11
9
4
5
6
8
1
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.81
10 -0.29
11 0.27
12 -0.15
13 -0.15
14 -0.28
15 -0.15
16 -0.15
17 0.14
18 0.14
2 0.03
24 0.27
25 0.15
29 0.15
3 0.59
30 0.15
31 0.15
32 0.15
4 -0.33
5 -0.18
6 0.18
7 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 2 cation
1 2 donor
3 14 17 18 hydrophobe
5 2 4 5 8 9 rings
6 1 3 4 5 6 7 rings
6 8 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0002C98200000002

> <PUBCHEM_MMFF94_ENERGY>
36.6801

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.696

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340482262618375888
10616163 171 18411420566429927142
10967382 1 18123469371747294388
11132069 177 18339356371158991248
11578080 2 17201897432039226833
11680986 33 18341319085229904465
12032990 46 18411141355090658066
12553582 1 18268431419725854950
13140716 1 18339641144564765504
13214271 11 18342450422643932508
13760787 19 18115594738547432934
138480 1 16032110062980244593
14115302 16 18190188896751299108
14178342 30 18335409124457213770
14223421 5 18413666928878039880
14787075 74 18043252555612907122
14790565 3 17183634732554153205
15042514 8 18337114449680097651
15196674 1 18411136918679312320
15475509 84 18057629696923156369
16945 1 18195523920510958692
17357779 13 18265033890525917439
19141452 34 18272093803401694075
19591789 44 16750728451586696996
20645477 70 17831564741664261599
21267235 1 18410865347174876502
21501502 16 18408328795540685636
221490 88 18412267216638181138
2334 1 18411699902401745286
23402539 116 18187641393377420122
23557571 272 18271252638103540766
23559900 14 18268425725448286410
2748010 2 18342452625761636836
3091708 16 8990569699896411977
3312278 4 18339080389376704904
335352 9 18051130298585323494
3421961 26 18049167966878055363
34934 24 18336541608105828705
352729 6 18198341749674638614
5104073 3 18340762664100884474
54173680 148 18337955588665004865
69090 78 18194116322447621357
81228 2 18335975420327607305
8809292 202 18265897964678233496
9709674 26 18198623229199777670

> <PUBCHEM_SHAPE_MULTIPOLES>
360.47
7.33
3.31
0.8
3.1
0.86
-0.04
-4.06
0.71
-2.98
-0.06
-0.49
-0.32
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.365

> <PUBCHEM_SHAPE_VOLUME>
199

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
