NMPC 1477-Septicine (10763252)
  -OEChem-12162311013D

 58 61  0     1  0  0  0  0  0999 V2000
   -2.3927   -3.0036    1.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202    3.0764    1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -3.6903   -0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    3.9345   -0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.4994   -0.1327 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983   -0.7597    0.6005 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2840   -1.3611    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950    1.0732    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -0.1453    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -1.5797    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    1.3554    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -0.7405   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    0.6147   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -1.5157   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.4862   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -1.9000    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.8604   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    1.8773    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    1.9140   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -2.6313    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    2.7001    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -2.5920   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    2.7366   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -2.9774   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    3.1298   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -2.1000    2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    2.2288    2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -5.1118   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    5.3424   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -0.5721    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723   -1.9211   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401   -2.0397    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    1.5477    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    1.8125   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382   -0.0951    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760   -0.2089   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -2.4346    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.9856   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    2.2016   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    1.7649    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -1.6347    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.5670   -2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    1.5468    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    1.6160   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.8571   -2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    3.0669   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -1.8592    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -1.1856    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -2.5809    2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216    1.2573    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    2.0977    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268    2.6996    2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -5.4365   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -5.5353   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -5.4748    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    5.6509   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    5.6348    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    5.8462   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  2  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10763252

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.14
11 0.41
12 -0.17
13 -0.17
14 0.03
15 0.03
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
23 -0.15
24 0.08
25 0.08
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.36
4 -0.36
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.81
6 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
5 5 6 7 8 9 rings
6 14 16 17 20 22 24 rings
6 15 18 19 21 23 25 rings
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00A43BF400000001

> <PUBCHEM_MMFF94_ENERGY>
128.6417

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.763

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18122614209188432734
11578080 2 17559371738829769802
11582403 64 15724420723160987556
11991303 11 18188774920787426566
12156800 1 18050607068104353701
12160290 23 18267047018790737556
12166972 35 17766837604412610639
12422481 6 18123783939457603707
12741549 16 17463662614401474604
12788726 201 18263342781154542659
13004483 165 18197770210061146090
13134695 92 17833262395642811398
13540713 4 18201709658104043034
13540713 5 18187355516597301290
13583140 156 16878784877708503192
13590594 115 18265050430767116883
13757389 114 18191038824299747132
13965767 371 17771943551232433107
14955137 171 17182506625328831144
15775530 1 17987816094263869830
15927050 60 18120928409351307510
17138139 8 17625211478664897117
17980427 23 17415013618793390699
1813 80 18125452057811780086
21049683 118 17905571490265541824
21120745 212 18264219178301560204
21133410 38 17771357379709179585
21133410 58 16103863114606560069
21133410 62 17970881429827522783
21133410 90 17345473872708361515
21202864 24 18339369573751231224
21641784 216 18115879675447432036
23558518 356 18260823787900422062
23559900 14 17470713877018723919
283562 15 18262506113694956930
3380486 145 17909246324486991214
3383291 50 17333087525903228934
35225 105 18266440049838800155
38695281 34 17906160764099919300
4058900 60 17689161110809109052
4409770 3 18411128122022099735
513202 73 18409739443633008322
57527358 35 15510890149241158302
59755656 520 17986397694135658072
6669772 16 17765149471885764606
7471813 234 17697316583462273335
81228 2 18263069054731201064

> <PUBCHEM_SHAPE_MULTIPOLES>
568.35
8.56
6.86
1.72
15.78
0.87
0.32
-0.81
2.62
-12.53
-1.75
-2.07
-0.04
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1223.362

> <PUBCHEM_SHAPE_VOLUME>
316.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
