2955
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.0023    1.6190    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    2.3500   -1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    2.3490    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -1.8505    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -1.8584   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    0.5999    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    0.5819   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.1926    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.1896   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.1932   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    0.1899    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.6214    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -0.6263   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203   -0.6206   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -0.6258    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -1.0280    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -1.0339   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    0.4927    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.4912   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.4906   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.4882    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.9333    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.9390   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.9324   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -0.9386    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419   -2.1455    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -2.1449   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -2.1554   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -2.1549    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2955

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.32
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.1
17 0.1
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.65
4 -0.9
5 -0.9
6 -0.01
7 -0.01
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00000B8B00000001

>  <PUBCHEM_MMFF94_ENERGY>
51.6303

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.612

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 11386363759810649263
10618630 7 18412829062225649822
11046707 91 18340769247774175294
11543360 7 15719397251885759350
11578080 2 18410564089553284164
11640471 11 9078836208340735513
122479 349 9799396841725337330
12251169 10 15697999638896415053
12363563 72 18409448089539692743
12507560 40 14907910335847194378
12633257 1 15626219143295580915
12707595 3 18260546761818564705
12892183 10 15769785614902574730
13296908 3 18410567392382205877
14252887 29 18341044224359826992
14341114 328 15051447266595864523
15342168 16 9727639405909306787
1741750 31 9871454427215645756
1798214 55 9799695912903816227
1813 80 18341908384643747484
18186145 218 11891330911569046696
193927 3 18410583880761837090
19765921 60 8574439690495612981
19862831 5 16226047781900903394
200 152 17458350710682395914
20112054 13 10735875079825805458
20361792 2 18409166627579902413
20388580 30 18261678172168591261
20645477 70 18116428335796466031
20671657 53 17967534566832806644
20871999 31 16732982011923428159
21713013 43 16878230843664005435
21731228 192 12751234804935721012
21731516 1 18410580586521706689
22646028 28 18410575084668678471
23402539 116 18334578989020529178
23402655 69 14345791621912229150
23403322 49 18260827059874418714
23557571 272 17458891734438044076
25 1 12829486996155869100
27216 239 11239701003224404903
3082319 5 15719389525207789411
3286 77 17846495937369497154
4028521 119 12612753518793669655
465052 167 18264499541140203375
5262128 65 16081378439885690134
633830 44 11170179926650638483
7097593 13 15338838638287302550
7970288 3 18410577283687490759
81228 2 18198060266098242953
83771 10 18413111658078106900
90316 7 16415488159795090033

>  <PUBCHEM_SHAPE_MULTIPOLES>
332
8.1
1.89
1.47
0.08
0.73
0
-6.89
0
-0.01
0
0
0.18
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
702.794

>  <PUBCHEM_SHAPE_VOLUME>
186.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
