NMPC 964-Dibenz [a,c]cycloheptane, 1,2,9- trimethoxy- (625129)
  -OEChem-12012313133D

 41 43  0     0  0  0  0  0  0999 V2000
    1.2801   -1.9469   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -1.4560   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -0.6996    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    3.2340   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    2.7513    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    2.1405   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    1.6152    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    0.3277    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    0.9309   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.0616    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -0.6967   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    1.8417    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    0.6643   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -1.0594    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.4584   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    0.8094    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -0.4527    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -1.3141    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -2.1813   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -2.2513    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -1.8601    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    3.8347    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    3.9153   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    2.4321    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794    3.6042    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    1.8117   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    2.5761   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    2.8270    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.3312   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -1.7393    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    1.0032    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -2.1976    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.1241   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -1.4648   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -3.1884   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -2.7594    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -1.6328    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -3.0067    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -1.7915    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -2.7775    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -1.9017    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
625129

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
8
3
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 0.28
2 -0.36
20 0.28
21 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
5 0.14
6 0.14
7 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 7 8 11 12 15 16 rings
6 9 10 13 14 17 18 rings
7 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000989E900000001

> <PUBCHEM_MMFF94_ENERGY>
97.8545

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339359789789272480
11578080 2 14710258968864021468
12011746 2 18337959011764457061
12032990 46 18335420175223501681
12035758 1 18265047122977460137
12236239 1 16630533976327953721
12403259 226 18336540521779711610
12633257 1 18268435633119966321
13134695 92 18339358673108526509
13140716 1 18198900302273087360
13544653 18 18334582355952967113
14115302 16 16226332628865006003
14178342 30 17771067094852308594
14790565 3 17760655058766386212
14866123 147 18050568435306230873
15196674 1 18409165502287882225
15219456 202 18410287025623024181
15848702 151 18341334478734999995
16945 1 18188196603415009456
17357779 13 18261376880714015029
17492 89 18192428576737396266
200 152 17988638606154311947
20645477 70 18342459265607275823
20739085 24 18340785804746819417
20905425 154 18264481798070582242
21041028 32 18273217478204501073
21267235 1 18410864269243554362
221490 88 18410289169238972768
22182313 1 18264466503492100924
22721475 48 18410299081485480268
23184049 59 18272372022339325207
2334 1 18340483490799473032
23402539 116 18261667061024886471
23419403 2 18262778740253171676
23557571 272 18336271124061250551
23558518 356 18262807242004560504
23559900 14 18262227825457015480
2748010 2 18340472431290730636
3060560 45 18130514153036264366
3286 77 18412262839322532629
465052 167 18412269453630846862
5104073 3 18413105030869834025
6443956 14 18411425046312808421
7364860 26 18121223340259758685
81228 2 18118705230708546377
8272917 22 17988375848645070759
8809292 202 18263924341459505792
9709674 26 18118687849471999227

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
7.78
3.2
1.09
4.33
1.39
0.33
-5.92
-1.68
-1.02
0.18
-0.02
-0.21
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.403

> <PUBCHEM_SHAPE_VOLUME>
226.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
