NMPC 1543-Torreyol (11990360)
  -OEChem-12162311283D

 42 43  0     1  0  0  0  0  0999 V2000
   -0.3999   -3.3674    0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -1.1879   -0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1734    0.3050   -0.5972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8494    0.8822    0.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7601   -2.0617   -0.1684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0873   -0.0167    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -1.4646    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -1.2962    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    2.3005    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.1455   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -0.5452    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -2.2662   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    0.7710   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    2.2883   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    2.8751    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    1.6383   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.5784   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    0.3272   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.9317    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -0.0176   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    0.3264    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -1.5296    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -2.0717    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.3426    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -0.8957    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    2.9611   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    2.1023   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -1.1784   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -0.3879    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -2.9227   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -1.3307   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -2.7668   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -3.7486   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    1.7739   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    3.3237   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    1.8876   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    2.4232    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    3.9479    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    2.7636    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    1.9009    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    2.5710   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    1.1098   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  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 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11990360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
27 0.15
3 0.14
33 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00B6F55800000001

> <PUBCHEM_MMFF94_ENERGY>
38.4949

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050289158920245708
108231 29 17399236838146620650
11132069 177 18126571360548427432
12423570 1 10367791447551667663
13027679 85 17759522557451552759
13132413 78 17833560363462678461
13140716 1 17978236289531096344
13380535 76 18192430758231966785
14617773 55 18337655512591143130
14817 1 12718041055788910629
15076042 46 18410014333944020370
15490181 7 18339649927636008446
15490181 8 18124033425401900161
15852999 172 17971742286200221629
15906896 17 18343017791844407855
16945 1 18196391396514698502
17775402 16 17686608452471843918
19868273 325 18052259788794778798
20510252 161 18342464763175912544
20511035 2 18117290150616487342
20871998 184 18341062907393600741
21041028 32 17619649306932143475
21524375 3 18268145357739642888
21731228 192 18267874882242840360
220403 375 18189612735625843085
22112679 90 17766862879814294135
2306618 200 17679280104662605124
2334 1 18336830801349948636
23388829 49 18046630272207576468
23402539 116 18056761150797338631
23419403 2 13366701733188516983
238 59 17394696529012181589
241688 4 16105297963197438312
2748010 2 18265344905981792908
31174 14 17471596334052541185
353137 74 18261945375037418886
474 4 17979913809194273929
7364860 26 17550111359584705737
81228 2 18267589185334220456

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.13
3.61
1.16
3.51
0.8
0.17
-2.82
-0.3
-2.05
0.11
-0.55
0.01
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.381

> <PUBCHEM_SHAPE_VOLUME>
187.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
