NMPC 1195-Ledol (92812)
  -OEChem-12162302053D

 42 44  0     1  0  0  0  0  0999 V2000
    3.4051   -0.1858   -0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -0.0142   -0.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0694   -1.0649   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -1.4510   -0.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2589    0.7038    0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2548    0.7674    0.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2311   -2.2600   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    2.2237    0.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0840   -0.5339    0.1855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3276    1.7280   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -1.6428   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -1.4582    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507   -1.1037   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    2.7602   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    2.6154    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -1.0838    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    0.6279   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -1.6801   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.3482    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.3390    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -3.2396   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -2.4971    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    2.6623    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    1.2051   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    2.2133   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -2.4451   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -1.2677   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -2.4536    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -0.7645    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -1.5076    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -0.8022   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -0.4240   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -2.1144   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    3.7446   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    2.8722   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    2.1548    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    3.7020    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554    2.3183   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -1.2969    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -2.0018    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.3732    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    0.5091    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92812

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.09
13 0.09
17 0.1
18 0.1
2 -0.19
3 -0.19
4 -0.19
42 0.4
5 0.09
7 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe
5 5 6 8 10 14 rings
7 2 4 5 6 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
00016A8C00000002

> <PUBCHEM_MMFF94_ENERGY>
61.8811

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18341334413666918821
10967382 1 17980480388441876941
11680611 10 17971745571786808866
12423570 1 10348557235522639696
13140716 1 18123750022027279746
13172582 1 18270115854359549938
144361 1 18056203470610247938
14817 1 15839900367651737025
15490181 7 17327452528197706253
15775835 57 17472705105365478405
15852999 172 17258453823037630568
15881359 60 17758098316115689028
16945 1 18058995242360388566
193761 8 17981045219401336246
19930374 2 17613143084023718200
20511035 2 17767957997828027190
20871998 184 18341897325071226896
21041028 32 18192448560602156145
21501502 16 18124312705724370462
22802520 49 17912944785308446494
2334 1 18268712718603443198
23388829 49 18341328980538544709
23419403 2 17545260550353412380
23559900 14 17193761819421204966
238 59 17618204553085623207
25 1 17615979141186955317
2748010 2 18127135169046973654
430814 3 17262752243360885755
5255222 1 17548698482805659942
528862 383 18047749592013362511
63268167 104 17980204410975760883
7364860 26 17837768189971907541
81228 2 18265892467130741785

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.83
3.11
1.19
0.25
1.91
-0.29
-1.47
-0.18
0.71
0.17
-0.1
-0.25
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.059

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
