NMPC 1308-Neurolenin B (49799795)
  -OEChem-12162306223D

 60 61  0     1  0  0  0  0  0999 V2000
   -0.4065    2.6319   -1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.3838   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -2.3042    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -3.5068    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    4.2815    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -1.3443    1.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.3642    1.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -2.6350   -2.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    1.0448    0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2782    1.5083   -0.8646 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1802   -0.0422    0.6048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2379   -1.4507    0.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7272    1.9975   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -2.1481    0.8614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4300    2.3373    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    0.9716   -0.7482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0114    3.2289    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -1.6181    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -2.2025    2.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990   -0.3392   -1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035    1.5328   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -1.4837   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    2.7124    2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.5482    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216    1.0334   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -2.8256   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    0.6543   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -3.6866   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537    1.2199   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.8636   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    0.7064    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    0.7429   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -0.1469    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -1.3703   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    2.9031   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    2.3326   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524    0.8288    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -1.2066    2.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -2.8074    2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -2.6740    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -0.3332   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717    1.7403   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    2.4679   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004    0.8264   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -2.3394   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    3.6897    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    2.0392    3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -3.9794    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.1221   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    0.6034   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    1.0893    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -3.2809    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -3.7011   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -4.7012   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    0.9859   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    2.3095   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.8057   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -1.2865    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624   -1.1210    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -1.3565   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 48  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 24  2  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 18 22  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49799795

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
11
3
2
7
6
8
9
13
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.43
10 0.28
11 0.28
12 0.28
14 0.34
15 -0.12
16 0.14
17 0.71
18 0.49
2 -0.43
20 -0.29
22 -0.14
23 -0.3
24 0.66
25 0.06
26 0.66
28 0.06
3 -0.43
4 -0.68
41 0.15
45 0.15
46 0.15
47 0.15
48 0.4
5 -0.57
6 -0.57
7 -0.57
8 -0.57
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 27 29 30 hydrophobe
5 1 9 10 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
02F7E27300000001

> <PUBCHEM_MMFF94_ENERGY>
72.0914

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17468459435900223149
10906281 52 18337684047953197549
12788726 201 18266448811351057224
13140716 1 17905339772706390435
13402501 40 18408601474508451975
14790565 3 17979077081119868789
14955137 171 18053966200734579779
16945 1 18263634238004299891
17492 54 18114727309577311157
20600515 1 17985287393397170560
20775438 99 16690164001012607414
20905425 154 18122035673125325947
22182313 1 18262534601907108627
22907989 373 18265075633624602420
23558518 356 17837210372441296328
23559900 14 18410848898236330848
23566358 2 18124023534023555254
266924 87 18342181016577895622
2748010 2 18337115566614720475
3380486 145 18338535126151700667
57527585 103 17898038830392566026
59755656 215 18338514115250452654
70251023 43 17839174113821412991

> <PUBCHEM_SHAPE_MULTIPOLES>
570.43
8.48
4.67
1.72
7.37
0.34
-0.67
-1.44
3.73
0.1
-0.26
-0.72
0.04
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1176.469

> <PUBCHEM_SHAPE_VOLUME>
325.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
