24738
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.3884    3.7161    0.3699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -1.0165    0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -0.5369   -0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    0.0058   -0.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    1.2151    0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.7381   -0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -0.6791    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -1.7214    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366   -0.6538   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -0.0669   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.2846   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    0.4233   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -2.1101    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -1.0899    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    2.0608    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    0.0559    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.6613    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -2.7298    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522   -0.9460   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861    0.1265   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -1.9729   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.8014   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    0.7647   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -3.0204    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -1.6364    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -2.5080   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -0.4951    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.0527    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377   -0.5646    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24738

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
54
10
40
65
57
11
64
61
44
16
26
9
46
34
18
48
66
8
63
15
56
47
41
29
60
28
33
7
35
6
30
51
59
39
62
4
37
42
67
43
45
23
14
52
12
17
13
58
31
25
38
55
24
22
19
32
53
27
20
36
49
21
5
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.72
11 0.37
12 0.72
15 0.8
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.67
20 0.1
21 0.4
23 0.4
3 -0.62
4 -0.87
5 -0.62
6 -0.62
7 0.07
8 -0.2
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 4 donor
3 11 13 14 hydrophobe
4 2 3 5 10 cation
4 3 4 6 12 cation
6 3 5 6 10 12 15 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>
9

>  <PUBCHEM_CONFORMER_ID>
000060A200000036

>  <PUBCHEM_MMFF94_ENERGY>
53.4736

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408889555065917851
11265709 11 18410578374682030192
11543360 7 16009325308456192215
11806522 49 18335421270646052814
12032990 46 18410296917043528687
12553582 1 18338816553561867883
13052359 8 18048314445038657797
13134695 92 18341044224634412973
13583140 156 14117230608060287079
14178342 30 18047743807378236818
14252887 29 18131359600432941294
15442244 35 18341338859570142913
15906896 17 17767112116824906405
19010151 120 18341620316770768595
200 152 18261109655985260710
20097449 115 18412544318768543801
20339313 130 18342183305626782683
20369508 70 18338513161752050719
20645477 70 18340769355433545487
20671657 1 18125163994244051277
20671657 53 18412549838064990385
20871998 184 18058163930160408574
20871998 22 18272380723922312526
21029758 11 18410570691085627977
21250096 35 18409443678830176683
21296965 67 18411980251949331316
21501925 9 18412823594795663506
21524375 3 17049084183200740117
22112679 90 18199774495093896993
221490 88 18046916149652664931
2255824 54 18125163989722191813
23402539 116 18271518723949075495
23419403 2 18191557887749660900
23526113 38 17823420572789475329
23557571 272 18128257787999423326
23558518 356 17974298620664898026
23559900 14 18124024634184230362
3086196 2 18338793391214450464
3091708 16 8849822324378850937
4990 188 12612750198783813634
54173680 148 18194967344320984405
58734987 43 18339927116076861626
58779409 54 18265041432399311909
68521 5 18338800005079165804
7364860 26 18196372743503627441
81228 2 18194136121961941504

>  <PUBCHEM_SHAPE_MULTIPOLES>
285.66
7.44
3.12
0.74
1.78
3.67
0
-6.8
-0.22
0.21
-0.58
0
-0.06
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
572.373

>  <PUBCHEM_SHAPE_VOLUME>
166.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
