NMPC 1001-Elemol (92138)
  -OEChem-12162302163D

 42 42  0     1  0  0  0  0  0999 V2000
    3.0056    0.0998   -1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.8035   -0.0566 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5514   -0.2220    0.5036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8698    0.5865    0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5874    0.8910    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -1.8955    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.5814   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.0931    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -0.8113   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.7381    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -1.1722    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -0.9670    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965    1.4818    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    2.0379    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    2.4668   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -1.9422   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -0.2708    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    0.5461    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    1.0310   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    1.8380    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -2.8691   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -2.0215    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.3866    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865   -1.6227   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -1.8273   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -0.2307   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -0.3893   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -0.8631    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.1139    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -1.9286    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -0.6726    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    1.6128    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    2.2835   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.6447    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    0.2940   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    1.2945    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    2.0709    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    3.0143    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    3.2835   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    2.2844   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -2.1922    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -2.3587   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  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
M  END
> <PUBCHEM_COMPOUND_CID>
92138

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
5
16
2
14
9
8
3
12
15
10
4
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.28
11 -0.29
14 0.14
15 -0.3
16 -0.3
2 0.14
28 0.15
35 0.4
39 0.15
4 0.14
40 0.15
41 0.15
42 0.15
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 16 hydrophobe
3 8 12 13 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000167EA00000001

> <PUBCHEM_MMFF94_ENERGY>
52.2071

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18267009575588189274
10353120 184 18337955704623931639
10608611 8 18413105048445386832
10618630 7 18339078314643776235
10922523 26 18201158750453228606
11132069 177 18411986844977383993
11206711 2 18410853265479027565
11680986 33 17983579598204269742
12932764 1 18261397698288603512
13024252 1 11891328742816342431
13140716 1 18341043026380690016
13380535 21 18268721501916889571
13380535 76 18267861675313174899
13538477 17 18189045417521825000
13764800 53 18201722799654455785
14614273 12 18335692802551797445
15490181 7 17828483574853692403
15775835 57 18337398128022744216
16945 1 18343020038049168771
17357779 13 18269818969715038159
17844478 74 18339365261419410643
18186145 218 18271244920232257328
19422 9 18261116270456208866
20510252 161 18342457079531992264
20525323 117 18413384336903812059
20871998 184 18201721764646289661
21296965 12 18265895752886231165
21296965 67 18266735973275488707
21501502 16 18336547110054172850
21524375 3 18194118508517169465
22802520 49 18129390310635157638
2306618 200 17531511127409195815
2334 1 18410290294188036602
23388829 49 18265619956003874789
23402539 116 18268135621138629150
23419403 2 17843377804404055137
23557571 272 18269840968189394340
23559900 14 18341041952828587848
25610 137 18263361554445699411
2748010 2 18269277867727819558
312423 11 18260835912334453890
353137 74 18335408118991735042
5104073 3 18339916040216192266
58051976 100 18340488863766656702
6333449 129 18340764858090836465
69090 78 18268986497236084209
7097593 13 17826218602238765074
81228 2 18335988665584475857

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.05
2.53
1.08
3.79
0.71
-0.34
-0.42
0.67
-2.01
0.03
-0.2
0.15
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.361

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
