1229
  -OEChem-05122418443D

 31 31  0     1  0  0  0  0  0999 V2000
    3.9156   -1.4880    0.6180 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -1.9764   -0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    1.5582    0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    1.7223    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    0.8080   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000    1.1663    0.4357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4899    0.2622   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -1.1014   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -0.0436    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    1.1504   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    0.6629   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -1.5889    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.7067    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -3.3586   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    2.9333   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.6990   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948    0.0904   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    1.9263    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.4214    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -0.8573    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    0.2302    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    2.2007   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    2.5615   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231    2.0164    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -2.6440    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -3.7356   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -3.9066   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -3.5601    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    3.3029    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    3.1271   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    3.4985    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1229

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
36
32
25
9
17
18
37
34
31
15
12
30
24
16
5
8
26
35
3
28
10
23
2
20
29
6
19
22
13
33
21
4
14
27
1
11
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.15
11 0.08
12 -0.15
13 0.08
14 0.28
15 0.28
2 -0.36
22 0.15
23 0.36
24 0.36
25 0.15
3 -0.36
4 -0.99
5 0.14
6 0.27
7 -0.14
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000004CD00000024

> <PUBCHEM_MMFF94_ENERGY>
49.7345

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266735771311929038
11471102 22 18263377892733382809
12202030 40 14852146413427485514
12251169 10 18410289203387636834
12507560 14 18195238928156499282
13140716 1 18409721885610796106
13172582 1 18338792304345131330
13380535 21 18338242681875605236
13922767 16 18338795585510410305
14022347 108 18120663431433365842
14178342 30 18194384822618249064
14617773 55 18128522950400576799
14790565 3 18194973946308496476
15309172 13 18339643322018459635
15375462 189 17896310334300894978
15442244 35 18410851079631031874
16945 1 18338509742878844950
18175812 5 18040723524033928301
193761 8 18265890431590673318
20510252 161 17548697834429498960
20511035 2 18042425623514859454
20671657 1 18409172134092135052
21029758 27 18188777111574142260
21501502 16 18338793541490930406
21524375 3 18131064896977518709
22094290 62 18411981347461540320
2334 1 18265607878603467190
23402539 116 18055897819763859598
23419403 2 14507003966876352414
23558518 356 18190457353993326138
2748010 2 18334574603368355413
350125 39 18338800125332942738
57003041 12 17908146829870591264
57426455 70 18193274096704119554
589210 1 18266173010337042742
68250623 7 18338233894388595118
74978 22 18411696608404506878
7832392 63 18411415137938995748
81228 2 17974003148168022059

> <PUBCHEM_SHAPE_MULTIPOLES>
303.91
6
3.19
0.88
0.33
0.55
0.17
-1.32
1.73
-0.95
-0.37
0.33
0.08
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.989

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$