2910
 OpenBabel05082101303D

 40 43  0  0  1  0  0  0  0  0999 V2000
    2.9818   -3.0249    0.4716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.4852   -0.0096 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404   -0.3298   -0.1887 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    3.1138   -1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    3.1337    1.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    1.0144    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -1.4853    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    1.9880   -0.2828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -0.2496    0.6209 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619   -0.5864   -1.8583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    0.6374    0.2978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7101   -0.0192   -1.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7308   -1.4605    0.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1762   -0.4013    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -0.5933   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    0.9633    0.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9437   -1.3199   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534   -2.1828   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.2309    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    0.9216    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -1.4413    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    0.8859   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   -0.3272    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -1.4909    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    1.5644    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    0.6321   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184   -2.1071    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.0813    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045   -0.8269    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655   -1.1741   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760    0.1655   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.3803    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -1.5096   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -3.1929   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.8659   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -1.0786    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -2.3605    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.8036   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -1.4780   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -0.4078   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  1  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  1  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  1  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2910

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.98
12 0.14
13 0.14
16 0.72
17 -0.29
18 -0.29
19 0.1
2 1.45
20 -0.01
21 -0.15
22 -0.15
23 -0.01
24 0.18
3 1.45
33 0.15
34 0.15
35 0.42
36 0.4
37 0.15
38 0.15
39 0.42
4 -0.65
40 0.42
5 -0.65
6 -0.65
7 -0.65
8 -0.91
9 -0.87

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
00000B5E0000000E

>  <PUBCHEM_MMFF94_ENERGY>
70.7778

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.9

>  <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18040719177817253130
11045515 52 18113897139374869181
12166972 35 17458350740910873262
12236239 1 18060139851556144851
12403260 363 18261954038788327816
12553582 1 18412539907995399427
12633257 1 14907620172637304391
12788726 201 18264201426747616386
128620 24 18334574633359461478
13140716 1 18050849124140246563
13544653 18 18335423447777584688
13583140 156 13614235954391770367
13862211 1 18409445886654259634
13911987 19 17968676993937445062
14347332 77 18195532493967762926
14576447 43 18412257363287144759
14767858 380 18262531389561351852
14787075 74 18340206392621524352
15196674 1 18409728439287622056
15537594 2 18411428293033946555
15788980 27 17022901237693122594
17349148 13 17895196567597295098
17357779 13 18261662731840517349
17492 89 18193835934129947930
1813 80 18339935864920281196
18222031 100 18130497600274568247
200 152 18411416215606554523
20291156 8 18412542098428473427
21250096 35 18413385432236536643
21267235 1 18412270557848586779
21634736 98 18339639074427698711
21641784 216 17968392147379921644
221357 26 18333721430233309271
221490 88 18118969324153083331
2255824 54 18192150618984953277
22950370 63 18341617009609170070
23402539 116 18408602530964970106
23557571 272 18129948875416446084
23559900 14 18265321980026700065
23566358 27 18046916162848211983
25147074 1 18044662993077265434
2871803 45 18408882927999867362
3004659 81 18041554742093080194
312423 11 18118692019837712274
314194 84 18412263973378833555
329604 57 18260547822728474718
335352 9 18412260636980256229
34797466 226 16558756775420566824
34934 24 18262798437553160201
3737641 26 18199479783080928870
46194498 28 17604425327321200037
463206 1 18339081596083608691
5104073 3 18339078185831551690
5283173 99 17823405007590799661
6669772 16 17905617953401377044
7164475 11 18191303780699685558
9709674 26 18191594055911879386

>  <PUBCHEM_SHAPE_MULTIPOLES>
465.06
10.86
2.97
1.13
2.71
1.19
-0.24
-5.5
-1.79
0.92
0.18
-0.19
0.07
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
992.225

>  <PUBCHEM_SHAPE_VOLUME>
261.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
