NMPC 1465-Sandaracopimaradiene (443469)
  -OEChem-12162310573D

 52 54  0     1  0  0  0  0  0999 V2000
   -0.9086   -0.6552    0.0217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8100    0.6249    0.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4921   -0.3734    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3457    0.4913   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -1.8713    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.8892   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -0.8110    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    0.9160    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -2.0478    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    2.1343    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -1.5451    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -0.9776   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -1.5094   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7089    0.5421   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138    1.6644    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -0.1676   -0.4871 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3457    0.9985   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -0.0854   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -0.0909    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    0.8739    1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.7742    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -0.1901    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -1.7620    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -2.8020    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    2.7773   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.8070   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -0.9832    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -0.6972    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -2.2953   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -2.9049    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    2.3956    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    3.0036   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -2.5170    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -1.5051    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.9113   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081   -1.1336   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -0.1945   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -2.3397   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -1.7119   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -0.3618   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    0.6425   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.3987   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    2.6224    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    1.5087    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    1.7590    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.9704   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -0.9347   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -0.0895   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    0.8308   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.8694    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    0.8483    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    1.7004    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443469

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
10 0.14
16 0.28
17 -0.29
19 -0.29
20 -0.3
3 0.14
46 0.15
50 0.15
51 0.15
52 0.15
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 20 hydrophobe
3 4 14 15 hydrophobe
6 1 2 3 6 8 10 rings
6 1 2 4 5 7 9 rings
6 3 8 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0006C44D00000001

> <PUBCHEM_MMFF94_ENERGY>
67.6242

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.411

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18113893887915613106
10498660 4 18334864921967610556
10646746 165 18411697686552081064
10863032 1 18410577258048691819
10967382 1 18336829667489041187
11132069 177 18409167701305687689
12011746 2 18408323285640652231
12173636 292 18336544894161946687
12236239 1 17458061569669148944
12553582 1 18408892819072563005
13140716 1 18336546143586467041
13214271 11 18340479058203300034
13221675 6 18409448068064752327
13224815 77 18410013256039058752
13296908 3 18273220819778357614
13544592 145 17917160403125519446
13675066 3 18131354137001879912
14115302 16 18113060428458753422
14790565 3 18121791521552373105
15196674 1 18409732863272748482
15309172 13 17489872626492388591
15375358 24 18272364287229845226
15536298 74 18273216387266561120
15788980 27 16732979808399483584
16752209 62 18264763268683994149
16945 1 18335141964184695504
17349148 13 17749104470483632842
17804303 29 18339088176252723729
18186145 218 18188213087188157799
200 152 17561360677648867895
20645477 70 16917072118617624422
21033648 29 17418084429787820306
21267235 1 18336558186885676947
21421861 104 17750791039537129442
2334 1 18048318043777821912
23402539 116 18261945319545787334
23557571 272 18269292255799676614
23559900 14 18410862027972142006
2748010 2 18193273228783212977
296302 2 14764349357450514144
3286 77 17823972531932102654
335352 9 18265336109820134127
34934 24 18410847750714626162
350125 39 18261682562405824361
4175511 318 18113614569460631141
4340502 62 16226336911063445081
474 4 15431746413441672996
5104073 3 18410573959534869546
633830 44 17917431982196893157
69090 78 17988635294470717844
81228 2 18269005206314410744
9709674 26 18272090457294960574

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
8.41
2.07
1.3
2.23
0
0.43
-0.71
-0.26
-1.14
-0.3
0.66
0.03
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.194

> <PUBCHEM_SHAPE_VOLUME>
233.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
