NMPC 956-Dehydroabietic acid (Dehydroabietic acid) (94391)
  -OEChem-12012313113D

 50 52  0     1  0  0  0  0  0999 V2000
   -5.0959   -1.0123   -0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -1.9181   -1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.3313    0.1076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6697    0.9654    0.2979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0688   -0.1254    0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1447    2.0186   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -1.4983    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    1.2858   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    1.8743   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.6549    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -1.8513    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    1.5705    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.6584    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -0.4118    1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -1.1225   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    1.7016   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137   -0.8943    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.1546   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.4542   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -0.1166   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748   -1.0109   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749   -0.7289    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -0.6059   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    1.9726   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    3.0320   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -2.3907    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -1.2483    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.9705    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    1.2937   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    2.8548   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    1.2366   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -2.3934   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -2.5320    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.8652    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    2.4591    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.8957    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -1.4789    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547    0.1292    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -0.1144    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    2.7325   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -1.9161    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2902   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540   -1.6492   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818    0.8347   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586   -2.0177   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -1.1108   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -0.5790   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -0.0941    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607   -0.8258    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708   -1.7246    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 43  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94391

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 -0.14
11 0.14
13 -0.14
15 0.66
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 0.14
4 0.14
40 0.15
41 0.15
42 0.15
43 0.5
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
3 1 2 15 anion
3 20 21 22 hydrophobe
6 10 13 16 17 18 19 rings
6 3 4 5 6 8 9 rings
6 3 4 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000170B700000001

> <PUBCHEM_MMFF94_ENERGY>
77.5288

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335412439734187706
10366900 7 17894912940214085362
11046707 91 18272087218752410663
11089746 13 12252184112972640860
11132069 177 18343581841398997682
11315181 36 18273217465983906008
11578080 2 16300622029359260495
12166972 35 16950566631312931471
12236239 1 18059581329882771819
12403259 226 18335697290640095464
12403259 415 18408603660784559696
12403260 363 18261106379194174268
12403814 3 18334016082064253713
13140716 1 18191877922826418194
13224815 77 18272082807821101824
13288520 33 18060702796892761063
13583140 156 15864069913810460128
13862211 1 18408038511834035842
14251751 93 18341043051659714446
15163728 17 15286458961213537519
15196674 1 18408040723573349084
15209289 33 18412548720951597906
15788980 27 18408605851127586154
15848702 151 17917721183904295390
16752209 62 18260820497543841570
16945 1 18187361090488931609
17349148 13 18410013226259163378
17357779 13 18187354472023553949
18186145 218 18412542106834019144
18927931 339 18114471097192300266
19862831 5 18408887321841094944
200 152 18201718457315834152
21267235 1 18410581707872219807
21637258 2 16702012119691532407
22393880 68 18335695001696424380
23402539 116 18333725806298588012
23493267 7 17313100860813654225
23557571 272 18131918147727892382
23559900 14 18272649061311450456
2871803 45 18335128826322608591
3004659 81 17895197650488443498
3286 77 17632012069376988801
335352 9 18334857186393958861
34934 24 18116146671867665457
350125 39 18334860497919576521
5104073 3 18407761447699236984
559249 180 17969212344794954250
59755656 215 18335981991353328727
9709674 26 18337956804552076340

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.38
2.08
1.28
9.23
0.35
0.14
-3.12
-1.92
-1.04
-0.27
-0.39
-0.07
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.569

> <PUBCHEM_SHAPE_VOLUME>
244.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
