3261
  -OEChem-04232414053D

 32 35  0     0  0  0  0  0  0999 V2000
   -0.9872    4.4647    0.6744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -0.3473   -0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -1.7543    1.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -2.3332   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -1.6664   -0.9949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    0.7672   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.6343    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.6829    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -1.5290    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -1.7555    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -0.7951    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    2.0417   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    1.7945    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   -0.4755   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.1796   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    3.0577    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.0231   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -1.6703    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -0.1280   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -1.7753    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -1.0040   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -2.7329    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -1.0165    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    2.1862   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    1.7216    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    0.2885   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    4.1573   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    0.6372   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -2.2739    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    0.4650   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026   -2.4561    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724   -1.0871   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3261

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.43
11 0.09
12 -0.15
13 -0.15
14 0.04
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 0.33
20 -0.15
21 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.7
30 0.15
31 0.15
32 0.15
4 -0.34
5 -0.34
6 -0.02
7 0.09
8 0.28
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
3 2 4 9 cation
3 2 5 14 cation
5 2 4 5 9 14 rings
6 11 17 18 19 20 21 rings
6 6 7 12 13 15 16 rings
7 2 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00000CBD00000001

> <PUBCHEM_MMFF94_ENERGY>
75.9109

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.094

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17109626583455464057
104564 63 18196652887087786609
10906281 52 18192444167426300880
1100329 8 18267305322646493321
116883 192 18198909110628122765
12035759 4 17973158426837362156
12553582 1 18337678516088035539
12623949 98 17690874523645854751
12707595 3 18409161134438290279
12730499 353 17904205081164860555
12788726 201 18123464978090800265
13134695 92 18342450491184184837
13140716 1 18339921524240874513
13533116 47 18196372748753604183
13911987 19 18046087083920625276
14790565 3 17618789054821626957
14866123 147 17691124838312235243
15230672 131 17183060783754639036
16752209 62 18051400782550838685
16945 1 18335424551758311698
1813 80 18060153023846477487
18186145 218 18260265282863566699
18981168 100 16807537735129724255
20600515 1 18119777323206810291
20645477 70 18267577082580812207
20671657 53 18413393133033932959
21029758 11 18409732884926958954
21041028 32 18412272722596461137
21524375 3 17326603103878260216
22112679 90 18058468559253304817
221357 26 18408315597665101327
221490 88 18191311683007506787
22620623 9 17842011991723398414
23114952 82 18116152349360854581
23402539 116 18340491050100533414
23419403 2 17611696316222488864
23526113 38 18190747629125586787
23557571 272 18196632026716538474
23558518 356 18263377897445347544
238 59 17762309798216918495
25 1 18049160274137953637
266924 87 18338524131183576988
2748010 2 16894564350697511024
3071541 250 18411703213853185489
3323516 105 18189055455177127479
3524813 1 17968370255635856959
5262128 65 18342472434119352486
6438718 38 17843397376284958909
6442390 28 16969991948248904419
7164475 11 18194402187018136694
7364860 26 18267018551678901897
7471813 234 18342446054298085247
81228 2 18123458389289176089
9709674 26 18118682360324550515
9981440 41 14350620891940705838

> <PUBCHEM_SHAPE_MULTIPOLES>
414.12
6.58
4.16
1.18
4.49
5.55
0.06
-5.33
2.72
-1.72
-1.13
0.15
-0.3
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.474

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$