4630
 OpenBabel05082101303D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -1.3996   -1.3511   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.6639    0.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    0.6096    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001   -0.1389   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    0.9117    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -1.2637   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    0.3356    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    0.9426    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777   -0.3528    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -0.0472   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256   -1.4327    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -0.7631    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    1.6324   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    0.5468   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.0347   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371    0.2871   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -0.4935    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    1.1168    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    1.8506    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -1.7634   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891   -2.0301    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.1872    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    1.1166    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    1.7607   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    1.2333    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401   -0.4059   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -0.4539    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.7144   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.8177   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -2.3241   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -1.7007    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    2.2641    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    2.2474   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4630

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
23
8
26
14
6
24
21
9
10
5
22
17
18
11
12
19
15
4
20
13
3
16
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.47
11 0.06
12 0.57
13 0.5
14 -0.2
15 -0.2
2 -0.81
3 -0.66
6 0.27
7 0.27
8 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
5 2 4 5 6 7 rings
5 3 8 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000121600000017

>  <PUBCHEM_MMFF94_ENERGY>
28.3312

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18335704927429018823
11552529 35 17059486486322227031
12119455 92 16917065542600791853
12236239 1 17458347428921277924
12251169 10 18271805756560524652
12815109 37 18040995154655407173
13675066 3 18408044013454792935
14252887 29 18410863144199343670
14341114 176 18201442480329941672
15880784 105 18059576922592542770
17804303 29 18411142441617085757
17834072 33 18113907086903943252
1798214 20 16732698354755178104
1813 80 17168148927087703550
200 152 14923940141801959300
20279233 1 17989494013046716791
204376 136 16200433580553060621
20528008 55 18202559579368610269
20645477 70 12757143546649310928
21065199 12 18343581824271960496
21119208 17 10447929477201355954
21501925 9 18334858350335377213
22485316 2 18186517687507808205
22646028 1 17167580492355543008
22646028 28 18040155127719058218
22854114 59 17775565342654944340
22959321 94 18113333119847542035
2297311 6 18341907268226518108
23402539 116 18273207600180224733
23557571 272 18338238167738844492
23559900 14 18340770343175348420
26918003 58 18272367555409924192
3009799 131 18338501016148722245
351380 180 17704351056897849537
42 15 18409168800812092598
5104073 3 18412544275860861810
77779 3 18413671296912436448
9882013 296 18059855099155357924

>  <PUBCHEM_SHAPE_MULTIPOLES>
292.86
10.66
1.45
0.92
1.53
0.04
-0.02
1.55
-2.22
-0.69
0
0.55
-0.11
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.696

>  <PUBCHEM_SHAPE_VOLUME>
172.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
