NMPC 1493-Spicigerine (101680810)
  -OEChem-12162311063D

 57 57  0     1  0  0  0  0  0999 V2000
   -8.5105   -0.0785    1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0161    0.2273    0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9011   -1.3123   -0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -0.7366    0.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    0.4951   -0.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4562    1.5416   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9471   -1.3278   -0.3105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1278   -0.3409   -0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7695    0.9879   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    1.0373    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    0.2880   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.8243    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2436   -2.6359    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    0.0515   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    0.6486    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -0.1022   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    0.5206    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345   -0.1785   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    0.4285    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591   -0.2632   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679    0.3011    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8921   -0.3759   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    0.2692   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    2.4349   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6019    1.8640    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7572   -1.5766   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9976   -0.7793   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5634    1.7265   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6712    0.8384   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    2.0893   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    1.0322    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -1.4168    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -0.7672    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.3067   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.7915    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    1.8798    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3891   -2.4767    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4220   -3.3503    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1512   -3.1024    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -0.9997    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    0.0735   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    1.7052    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    0.6109    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2790    0.5167    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.1542    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.0823   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    1.5783    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    0.4926    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904   -1.2407    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526   -0.1323   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    1.4992    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    0.3341    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -1.3393    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500   -0.1586   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6896    0.1793    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298    1.3693    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8291   -0.1844   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 44  1  0  0  0  0
  2 22  1  0  0  0  0
  2 57  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  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  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101680810

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
9
34
61
60
51
46
64
57
30
10
26
69
72
2
5
55
63
48
66
33
29
65
18
20
45
7
70
4
8
44
16
42
62
28
32
35
21
67
54
6
27
39
43
56
37
24
41
49
50
73
40
17
36
52
22
47
38
31
23
75
3
13
59
19
74
25
12
58
11
15
14
71
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
2 -0.65
21 0.06
22 0.66
3 -0.57
32 0.36
4 -0.9
44 0.4
5 0.27
57 0.5
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 22 anion
6 4 5 6 7 8 9 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>
2

> <PUBCHEM_CONFORMER_ID>
060F86AA00000001

> <PUBCHEM_MMFF94_ENERGY>
5.6181

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18411138040030156937
12089408 11 17167859747530604480
12091667 2 17095241411532370293
13885169 127 18409165489804036813
14202775 3 18271812290377660670
14251764 18 17603298254461010858
14251764 46 17203889660818948676
14251920 17 18340768235549796392
15061470 23 18186516597541482164
15152005 1 17760649566506073819
15461852 350 18186804685960187260
15510794 2 18343023285725004734
155225 1 8935008070768679303
15840311 113 18186804712927977436
1754911 235 17457778994605823740
1818759 1 18343303665421679782
18335252 98 18131354090247850230
21095086 128 18407758128148010434
21150785 3 17675924300326649312
21360443 120 17168140126811127371
21362267 2 18340470263129682100
21362267 20 18413386562109757334
21362267 313 17750504089152511592
21792961 116 17775002358189122401
232437 2 18409448081809620730
23521765 1 18342174458305525664
246663 6 17775286067134103280
249057 3 15430043171124926088
33684 2 18333730209288938712
395649 100 17458348584621370371
57676310 188 17530959177152707995
59682541 35 17989201556302925280
636775 8 17385730240497237035
67123 10 18408603665453612060
8209 1 17749107782019631084

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
41.94
1.42
0.79
72.45
0.77
0.01
9.23
2.14
-3.7
-0.01
-0.3
0.01
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.685

> <PUBCHEM_SHAPE_VOLUME>
263.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
