451515
 OpenBabel05082101313D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -0.7767   -0.9949    1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -3.3172    0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -0.9537   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020   -0.0230   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    0.2025    0.4205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    0.4388   -0.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449   -0.4835   -1.3294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.5911   -0.6392 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.3249    2.6446   -0.9302 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5943    0.3452    0.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2801    0.3157    1.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3201    0.9938    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536   -1.0865    0.9484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2072   -2.0366   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    0.7484    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -0.4472   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.7118    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    0.0443   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    1.3063    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.8133    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992    0.8495    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    0.8374   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    2.0798    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -1.5181    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -1.7322   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -2.1672   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    1.2301    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -0.9463   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -3.2251    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    0.5346    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    1.7705    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    2.0780    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 21  1  1  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
451515

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
17
4
45
46
9
29
43
39
34
31
37
30
41
48
6
42
38
7
12
16
21
15
47
25
22
20
36
32
24
26
40
14
35
5
10
28
27
33
3
18
13
23
44
11
2
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.25
11 0.58
13 0.28
14 0.28
15 -0.04
16 0.69
17 -0.12
18 0.62
19 0.14
2 -0.68
27 0.15
28 0.37
29 0.4
3 -0.57
4 -0.57
5 -0.47
6 -0.56
7 -0.49
8 0.69
9 -0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 7 donor
5 1 10 11 12 13 rings
6 5 7 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0006E3BB00000011

>  <PUBCHEM_MMFF94_ENERGY>
46.6194

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18412265034393894135
12236239 1 16515405187794430097
12403259 118 18122045758120689248
12500047 106 18409451379643092046
12892183 10 13262685781559786413
13296908 3 17988654050756566234
13583140 156 18271798077665408338
15219456 202 17917719049416195506
15375358 24 18273209798612876696
15852999 172 18272932695970869543
16945 1 18342183253818059201
17357779 13 17628901615892161319
1741750 31 18261672580532680473
18175812 5 18131080363128397192
18186145 218 18272373023293779673
19868273 293 18261114071295647355
200 152 15841554054556777712
20279233 1 18202568397273968824
20645476 183 18113341907730730195
20645477 56 18411986888011518049
20645477 70 17131839763568085476
20681677 76 17988643064267009920
20871999 31 18413386558040045445
212916 134 18187356610642999393
23402539 116 18338222804434955245
23557571 272 18339368555585453965
23559900 14 18343589530055141110
2748010 2 17702955862604968078
3286 77 13326568515429955666
4028521 119 18341330007336765977
4175511 318 18408885148450493245
633830 44 16950293927086479198
77492 1 16660364822174910760

>  <PUBCHEM_SHAPE_MULTIPOLES>
342.63
8.29
2.15
1.36
3.48
0.83
0.07
-4.13
1.46
-3.05
0.2
0.58
-0.03
1.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
719.319

>  <PUBCHEM_SHAPE_VOLUME>
192.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
