NMPC 1061-funtumine (101702)
  -OEChem-12162303033D

 58 61  0     1  0  0  0  0  0999 V2000
    5.4938   -0.2007   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -0.3396    1.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -0.3667    0.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0293    0.9550   -0.2374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4248    0.9504    0.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2889   -0.2453   -0.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1711   -0.4198   -0.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9140    0.8551    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1517   -1.6232   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.5328    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    2.1918    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941    0.0868    0.6968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3409    2.1503    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    2.1508   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -1.6636    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    1.6173    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    0.8692   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -0.2976   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -0.5004   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268   -1.6631   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -0.3793    0.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8017   -0.6451    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286   -1.9495    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -0.3465    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    1.0006   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    0.8735    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    0.8392    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -1.8035   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -2.5098    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -1.5743    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -2.4169    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    3.1017   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    2.2722    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -0.1369    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    3.0018    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    2.4871   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    3.0157    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    2.2598   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -1.7185    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.5854   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677    1.9340   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    2.0455    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    1.7688    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    0.9478   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    0.5743   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.1872   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.3488   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    0.3057   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -1.4459   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.4472   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649   -1.8044   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968   -2.5360    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1590   -0.3835   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029   -1.1420    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866    0.4895    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -1.7942    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -2.6862    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -2.3299    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 21  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  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 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101702

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.06
2 -0.99
21 0.27
22 0.45
23 0.06
54 0.36
55 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
5 5 6 12 13 16 rings
6 3 4 5 6 9 10 rings
6 3 4 7 8 11 14 rings
6 7 8 15 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00018D4600000001

> <PUBCHEM_MMFF94_ENERGY>
71.0329

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18272087227173637971
12011746 2 18410004438982818789
12107183 9 17541651717299718626
12166972 35 17748830721847269228
12236239 1 17676490523372145916
12403259 226 18409720764424384688
12403259 415 18261384564041391532
12403814 3 18060695109291587541
12422481 6 18060143102471861047
12553582 1 18338503192689591648
12596599 1 17916042289831107143
12633257 1 17131832100882348297
12788726 201 17917161541055061104
13140716 1 18340487892972218059
13224815 77 18413387657019091901
13288520 33 18411136905377692086
13675066 3 18131062766362542528
13862211 1 18411131437615688651
14115302 16 17822299015105118006
14341114 176 18409731763856124728
15196674 1 18411415141659184033
15209289 33 18334574633380450250
15536298 74 18343299309733952440
15788980 27 18260828202514710243
16945 1 18339926991776271005
17349148 13 17967251987933345762
17804303 29 18411980269203241876
17844677 252 18409732867346663337
1813 80 17530961414482028245
18186145 218 18187633735018182244
19141452 34 17775003522573561775
19591789 44 18411695525672035963
200 152 17966970517293748379
20028762 73 18201994460505087278
20261772 1 18201996655179744079
21267235 1 18410299129257621731
221490 88 18337110159102948400
22182313 1 17845098359084748340
23402539 116 18342167877835353831
23522609 53 18194151618436762008
23557571 272 18130511846686545652
23559900 14 18410566310256344664
2871803 45 18335129912669798337
296302 2 11671781576469858533
3286 77 18334571352394473900
335352 9 18410853235894557909
350125 39 18410575072021289880
4214541 1 18410853231261999609
465052 167 18411140229935956978
5104073 3 18271524290157769163
542803 24 17458063759284772868
59755656 215 18336829693259410222
7495541 125 18333732429391359408
9709674 26 18336826523414666531

> <PUBCHEM_SHAPE_MULTIPOLES>
462.48
11.22
2.2
1.12
0.94
0.54
-0.28
-3.29
2.09
0.29
0.23
-0.29
-0.19
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.894

> <PUBCHEM_SHAPE_VOLUME>
257.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
